N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

C29H37F3N6O3 — CID 138716612

IUPACN-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4cc(N5C6CCC5COC6)cc(C(F)(F)F)c4)C[C@H]3C2)c1
InChIInChI=1S/C29H37F3N6O3/c1-18(39)35(3)27-11-33-37(15-27)28(40)36-13-20-8-25(9-21(20)14-36)34(2)12-19-6-22(29(30,31)32)10-26(7-19)38-23-4-5-24(38)17-41-16-23/h6-7,10-11,15,20-21,23-25H,4-5,8-9,12-14,16-17H2,1-3H3/t20-,21+,23?,24?,25?
InChIKeyDCQWGFWTWLOGNO-MNSRVESASA-N
MW574.65 g/mol
LogP4.06
Rot. Bonds5

About N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide

N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (PubChem CID 138716612) has the molecular formula C29H37F3N6O3 and a molecular weight of 574.65 g/mol. Its IUPAC name is N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
PubChem CID138716612
Molecular FormulaC29H37F3N6O3
Molecular Weight574.65 g/mol
Exact Mass574.29
IUPAC NameN-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4cc(N5C6CCC5COC6)cc(C(F)(F)F)c4)C[C@H]3C2)c1
InChIInChI=1S/C29H37F3N6O3/c1-18(39)35(3)27-11-33-37(15-27)28(40)36-13-20-8-25(9-21(20)14-36)34(2)12-19-6-22(29(30,31)32)10-26(7-19)38-23-4-5-24(38)17-41-16-23/h6-7,10-11,15,20-21,23-25H,4-5,8-9,12-14,16-17H2,1-3H3/t20-,21+,23?,24?,25?
InChIKeyDCQWGFWTWLOGNO-MNSRVESASA-N
XLogP4.06
TPSA74.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.65
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide (CID 138716612) is N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is CC(=O)N(C)c1cnn(C(=O)N2C[C@H]3CC(N(C)Cc4cc(N5C6CCC5COC6)cc(C(F)(F)F)c4)C[C@H]3C2)c1.
What is the InChIKey of N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
The InChIKey is DCQWGFWTWLOGNO-MNSRVESASA-N. The full InChI is InChI=1S/C29H37F3N6O3/c1-18(39)35(3)27-11-33-37(15-27)28(40)36-13-20-8-25(9-21(20)14-36)34(2)12-19-6-22(29(30,31)32)10-26(7-19)38-23-4-5-24(38)17-41-16-23/h6-7,10-11,15,20-21,23-25H,4-5,8-9,12-14,16-17H2,1-3H3/t20-,21+,23?,24?,25?.
What are the key properties of N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide?
N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide has a molecular weight of 574.65 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3aS,6aR)-5-[methyl-[[3-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 138716612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).