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

C23H31FN4O — CID 155999395

IUPAC1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
SMILESCc1c(CCC(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)cnn1C
InChIInChI=1S/C23H31FN4O/c1-16-17(14-25-26(16)4)5-10-22(29)27-12-11-21-18(15-27)13-23(2,3)28(21)20-8-6-19(24)7-9-20/h6-9,14,18,21H,5,10-13,15H2,1-4H3/t18-,21+/m1/s1
InChIKeyPCQKAMOKDINDAL-NQIIRXRSSA-N
MW398.53 g/mol
LogP3.71
Rot. Bonds4

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

1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one (PubChem CID 155999395) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
PubChem CID155999395
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC Name1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one
SMILESCc1c(CCC(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)cnn1C
InChIInChI=1S/C23H31FN4O/c1-16-17(14-25-26(16)4)5-10-22(29)27-12-11-21-18(15-27)13-23(2,3)28(21)20-8-6-19(24)7-9-20/h6-9,14,18,21H,5,10-13,15H2,1-4H3/t18-,21+/m1/s1
InChIKeyPCQKAMOKDINDAL-NQIIRXRSSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one (CID 155999395) is 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one is Cc1c(CCC(=O)N2CC[C@H]3[C@@H](C2)CC(C)(C)N3c2ccc(F)cc2)cnn1C.
What is the InChIKey of 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one?
The InChIKey is PCQKAMOKDINDAL-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H31FN4O/c1-16-17(14-25-26(16)4)5-10-22(29)27-12-11-21-18(15-27)13-23(2,3)28(21)20-8-6-19(24)7-9-20/h6-9,14,18,21H,5,10-13,15H2,1-4H3/t18-,21+/m1/s1.
What are the key properties of 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one?
1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one has a molecular weight of 398.53 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-1-(4-fluorophenyl)-2,2-dimethyl-3,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridin-5-yl]-3-(1,5-dimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 155999395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).