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

C23H31FN4O — CID 155999197

IUPAC1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)n1
InChIInChI=1S/C23H31FN4O/c1-16-14-17(2)27(25-16)13-11-22(29)26-12-5-6-20-21(26)15-23(3,4)28(20)19-9-7-18(24)8-10-19/h7-10,14,20-21H,5-6,11-13,15H2,1-4H3/t20-,21-/m0/s1
InChIKeyIYSDAIYEFUIVQE-SFTDATJTSA-N
MW398.53 g/mol
LogP4.08
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-(3,5-dimethylpyrazol-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-(3,5-dimethylpyrazol-1-yl)propan-1-one (PubChem CID 155999197) has the molecular formula C23H31FN4O and a molecular weight of 398.53 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-(3,5-dimethylpyrazol-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-(3,5-dimethylpyrazol-1-yl)propan-1-one
PubChem CID155999197
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC Name1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCC[C@H]3[C@@H]2CC(C)(C)N3c2ccc(F)cc2)n1
InChIInChI=1S/C23H31FN4O/c1-16-14-17(2)27(25-16)13-11-22(29)26-12-5-6-20-21(26)15-23(3,4)28(20)19-9-7-18(24)8-10-19/h7-10,14,20-21H,5-6,11-13,15H2,1-4H3/t20-,21-/m0/s1
InChIKeyIYSDAIYEFUIVQE-SFTDATJTSA-N
XLogP4.08
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.08
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-(3,5-dimethylpyrazol-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-(3,5-dimethylpyrazol-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-(3,5-dimethylpyrazol-1-yl)propan-1-one (CID 155999197) is 1-[(3aS,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,5,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-3-(3,5-dimethylpyrazol-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-(3,5-dimethylpyrazol-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-(3,5-dimethylpyrazol-1-yl)propan-1-one is Cc1cc(C)n(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-(3,5-dimethylpyrazol-1-yl)propan-1-one?
The InChIKey is IYSDAIYEFUIVQE-SFTDATJTSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-16-14-17(2)27(25-16)13-11-22(29)26-12-5-6-20-21(26)15-23(3,4)28(20)19-9-7-18(24)8-10-19/h7-10,14,20-21H,5-6,11-13,15H2,1-4H3/t20-,21-/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-(3,5-dimethylpyrazol-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-(3,5-dimethylpyrazol-1-yl)propan-1-one has a molecular weight of 398.53 g/mol, XLogP of 4.08, 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-(3,5-dimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 155999197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).