3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one

C32H37FN4O3 — CID 157193022

IUPAC3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
SMILESCOc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)C2CCN(Cc3ccncc3F)CC2)c2ccccc12
InChIInChI=1S/C32H37FN4O3/c1-20-17-30(40-4)26(32(39)35-20)9-10-29(38)31-22(3)37(28-8-6-5-7-25(28)31)21(2)23-12-15-36(16-13-23)19-24-11-14-34-18-27(24)33/h5-8,11,14,17-18,21,23H,9-10,12-13,15-16,19H2,1-4H3,(H,35,39)/t21-/m1/s1
InChIKeyAPXOQONOJZLTOZ-OAQYLSRUSA-N
MW544.67 g/mol
LogP5.78
Rot. Bonds9

About 3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one

3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (PubChem CID 157193022) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is 3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
PubChem CID157193022
Molecular FormulaC32H37FN4O3
Molecular Weight544.67 g/mol
Exact Mass544.28
IUPAC Name3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
SMILESCOc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)C2CCN(Cc3ccncc3F)CC2)c2ccccc12
InChIInChI=1S/C32H37FN4O3/c1-20-17-30(40-4)26(32(39)35-20)9-10-29(38)31-22(3)37(28-8-6-5-7-25(28)31)21(2)23-12-15-36(16-13-23)19-24-11-14-34-18-27(24)33/h5-8,11,14,17-18,21,23H,9-10,12-13,15-16,19H2,1-4H3,(H,35,39)/t21-/m1/s1
InChIKeyAPXOQONOJZLTOZ-OAQYLSRUSA-N
XLogP5.78
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.67
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (CID 157193022) is 3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is COc1cc(C)[nH]c(=O)c1CCC(=O)c1c(C)n([C@H](C)C2CCN(Cc3ccncc3F)CC2)c2ccccc12.
What is the InChIKey of 3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The InChIKey is APXOQONOJZLTOZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-20-17-30(40-4)26(32(39)35-20)9-10-29(38)31-22(3)37(28-8-6-5-7-25(28)31)21(2)23-12-15-36(16-13-23)19-24-11-14-34-18-27(24)33/h5-8,11,14,17-18,21,23H,9-10,12-13,15-16,19H2,1-4H3,(H,35,39)/t21-/m1/s1.
What are the key properties of 3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one has a molecular weight of 544.67 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[(1R)-1-[1-[(3-fluoro-4-pyridinyl)methyl]piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 157193022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).