1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C22H29FN4O — CID 155999192

IUPAC1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CCC(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)n1
InChIInChI=1S/C22H29FN4O/c1-16-10-13-25(24-16)14-11-21(28)26-12-4-5-19-20(26)15-22(2,3)27(19)18-8-6-17(23)7-9-18/h6-10,13,19-20H,4-5,11-12,14-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyBBDPOVNQHGSVQK-PMACEKPBSA-N
MW384.50 g/mol
LogP3.77
Rot. Bonds4

About 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 155999192) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID155999192
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CCC(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)n1
InChIInChI=1S/C22H29FN4O/c1-16-10-13-25(24-16)14-11-21(28)26-12-4-5-19-20(26)15-22(2,3)27(19)18-8-6-17(23)7-9-18/h6-10,13,19-20H,4-5,11-12,14-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyBBDPOVNQHGSVQK-PMACEKPBSA-N
XLogP3.77
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 155999192) is 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is Cc1ccn(CCC(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)n1.
What is the InChIKey of 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is BBDPOVNQHGSVQK-PMACEKPBSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-16-10-13-25(24-16)14-11-21(28)26-12-4-5-19-20(26)15-22(2,3)27(19)18-8-6-17(23)7-9-18/h6-10,13,19-20H,4-5,11-12,14-15H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 384.50 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 155999192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).