1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

C21H27FN4O — CID 92562781

IUPAC1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@@H]2[C@H]1CCCN2C
InChIInChI=1S/C21H27FN4O/c1-15-9-11-23-26(15)13-10-20(27)25-14-18(16-5-7-17(22)8-6-16)21-19(25)4-3-12-24(21)2/h5-9,11,18-19,21H,3-4,10,12-14H2,1-2H3/t18-,19-,21-/m1/s1
InChIKeyATZADBQFCKDMGJ-SFHLNBCPSA-N
MW370.47 g/mol
LogP2.81
Rot. Bonds4

About 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one

1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (PubChem CID 92562781) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
PubChem CID92562781
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccnn1CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@@H]2[C@H]1CCCN2C
InChIInChI=1S/C21H27FN4O/c1-15-9-11-23-26(15)13-10-20(27)25-14-18(16-5-7-17(22)8-6-16)21-19(25)4-3-12-24(21)2/h5-9,11,18-19,21H,3-4,10,12-14H2,1-2H3/t18-,19-,21-/m1/s1
InChIKeyATZADBQFCKDMGJ-SFHLNBCPSA-N
XLogP2.81
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one (CID 92562781) is 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is Cc1ccnn1CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@@H]2[C@H]1CCCN2C.
What is the InChIKey of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
The InChIKey is ATZADBQFCKDMGJ-SFHLNBCPSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-15-9-11-23-26(15)13-10-20(27)25-14-18(16-5-7-17(22)8-6-16)21-19(25)4-3-12-24(21)2/h5-9,11,18-19,21H,3-4,10,12-14H2,1-2H3/t18-,19-,21-/m1/s1.
What are the key properties of 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one?
1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one has a molecular weight of 370.47 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 92562781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).