1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone

C114H124F3N21O17 — CID 163868405

IUPAC1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(F)cn4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4cncc(F)c4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ncccc4F)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(C5CCOCC5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4ccccc4C4CCOCC4)C[C@H]3C2)n1
InChIInChI=1S/2C24H29N3O4.3C22H22FN5O3/c1-16(28)23-5-8-27(25-23)24(29)26-14-19-12-22(13-20(19)15-26)31-21-4-2-3-18(11-21)17-6-9-30-10-7-17;1-16(28)22-6-9-27(25-22)24(29)26-14-18-12-20(13-19(18)15-26)31-23-5-3-2-4-21(23)17-7-10-30-11-8-17;1-16(29)20-7-9-28(25-20)22(30)27-12-10-26(11-13-27)15-17-4-2-5-18(14-17)31-21-19(23)6-3-8-24-21;1-16(29)21-5-6-28(25-21)22(30)27-9-7-26(8-10-27)15-17-3-2-4-19(11-17)31-20-12-18(23)13-24-14-20;1-16(29)20-7-8-28(25-20)22(30)27-11-9-26(10-12-27)15-17-3-2-4-19(13-17)31-21-6-5-18(23)14-24-21/h2-5,8,11,17,19-20,22H,6-7,9-10,12-15H2,1H3;2-6,9,17-20H,7-8,10-15H2,1H3;2-9,14H,10-13,15H2,1H3;2-6,11-14H,7-10,15H2,1H3;2-8,13-14H,9-12,15H2,1H3/t19-,20+,22?;18-,19+,20?;;;
InChIKeyPIRDUIZYSXHSIP-LLFLGXDDSA-N
MW2117.37 g/mol
LogP17.07
Rot. Bonds23

About 1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone

1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 163868405) has the molecular formula C114H124F3N21O17 and a molecular weight of 2117.37 g/mol. Its IUPAC name is 1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
PubChem CID163868405
Molecular FormulaC114H124F3N21O17
Molecular Weight2117.37 g/mol
Exact Mass2115.94
IUPAC Name1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(F)cn4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4cncc(F)c4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ncccc4F)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(C5CCOCC5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4ccccc4C4CCOCC4)C[C@H]3C2)n1
InChIInChI=1S/2C24H29N3O4.3C22H22FN5O3/c1-16(28)23-5-8-27(25-23)24(29)26-14-19-12-22(13-20(19)15-26)31-21-4-2-3-18(11-21)17-6-9-30-10-7-17;1-16(28)22-6-9-27(25-22)24(29)26-14-18-12-20(13-19(18)15-26)31-23-5-3-2-4-21(23)17-7-10-30-11-8-17;1-16(29)20-7-9-28(25-20)22(30)27-12-10-26(11-13-27)15-17-4-2-5-18(14-17)31-21-19(23)6-3-8-24-21;1-16(29)21-5-6-28(25-21)22(30)27-9-7-26(8-10-27)15-17-3-2-4-19(11-17)31-20-12-18(23)13-24-14-20;1-16(29)20-7-8-28(25-20)22(30)27-11-9-26(10-12-27)15-17-3-2-4-19(13-17)31-21-6-5-18(23)14-24-21/h2-5,8,11,17,19-20,22H,6-7,9-10,12-15H2,1H3;2-6,9,17-20H,7-8,10-15H2,1H3;2-9,14H,10-13,15H2,1H3;2-6,11-14H,7-10,15H2,1H3;2-8,13-14H,9-12,15H2,1H3/t19-,20+,22?;18-,19+,20?;;;
InChIKeyPIRDUIZYSXHSIP-LLFLGXDDSA-N
XLogP17.07
TPSA389.00 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds23
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002117.37
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Analyze 1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (CID 163868405) is 1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(F)cn4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4cncc(F)c4)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ncccc4F)c3)CC2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(C5CCOCC5)c4)C[C@H]3C2)n1.CC(=O)c1ccn(C(=O)N2C[C@H]3CC(Oc4ccccc4C4CCOCC4)C[C@H]3C2)n1.
What is the InChIKey of 1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is PIRDUIZYSXHSIP-LLFLGXDDSA-N. The full InChI is InChI=1S/2C24H29N3O4.3C22H22FN5O3/c1-16(28)23-5-8-27(25-23)24(29)26-14-19-12-22(13-20(19)15-26)31-21-4-2-3-18(11-21)17-6-9-30-10-7-17;1-16(28)22-6-9-27(25-22)24(29)26-14-18-12-20(13-19(18)15-26)31-23-5-3-2-4-21(23)17-7-10-30-11-8-17;1-16(29)20-7-9-28(25-20)22(30)27-12-10-26(11-13-27)15-17-4-2-5-18(14-17)31-21-19(23)6-3-8-24-21;1-16(29)21-5-6-28(25-21)22(30)27-9-7-26(8-10-27)15-17-3-2-4-19(11-17)31-20-12-18(23)13-24-14-20;1-16(29)20-7-8-28(25-20)22(30)27-11-9-26(10-12-27)15-17-3-2-4-19(13-17)31-21-6-5-18(23)14-24-21/h2-5,8,11,17,19-20,22H,6-7,9-10,12-15H2,1H3;2-6,9,17-20H,7-8,10-15H2,1H3;2-9,14H,10-13,15H2,1H3;2-6,11-14H,7-10,15H2,1H3;2-8,13-14H,9-12,15H2,1H3/t19-,20+,22?;18-,19+,20?;;;.
What are the key properties of 1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?
1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 2117.37 g/mol, XLogP of 17.07, 23 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 163868405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).