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

C31H37F2N3O4 — CID 147858892

IUPAC3-[3-[1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)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(C(=O)C3CC(F)(F)C3)CC2)c2ccccc12
InChIInChI=1S/C31H37F2N3O4/c1-18-15-27(40-4)24(29(38)34-18)9-10-26(37)28-20(3)36(25-8-6-5-7-23(25)28)19(2)21-11-13-35(14-12-21)30(39)22-16-31(32,33)17-22/h5-8,15,19,21-22H,9-14,16-17H2,1-4H3,(H,34,38)/t19-/m1/s1
InChIKeyHWHBKGUQYBQXAV-LJQANCHMSA-N
MW553.65 g/mol
LogP5.62
Rot. Bonds8

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

3-[3-[1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (PubChem CID 147858892) has the molecular formula C31H37F2N3O4 and a molecular weight of 553.65 g/mol. Its IUPAC name is 3-[3-[1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)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-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
PubChem CID147858892
Molecular FormulaC31H37F2N3O4
Molecular Weight553.65 g/mol
Exact Mass553.28
IUPAC Name3-[3-[1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)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(C(=O)C3CC(F)(F)C3)CC2)c2ccccc12
InChIInChI=1S/C31H37F2N3O4/c1-18-15-27(40-4)24(29(38)34-18)9-10-26(37)28-20(3)36(25-8-6-5-7-23(25)28)19(2)21-11-13-35(14-12-21)30(39)22-16-31(32,33)17-22/h5-8,15,19,21-22H,9-14,16-17H2,1-4H3,(H,34,38)/t19-/m1/s1
InChIKeyHWHBKGUQYBQXAV-LJQANCHMSA-N
XLogP5.62
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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(R)-1-(1-(1-(2,2-difluoropropyl)piperidin-4-yl)ethyl)-N-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1H-indole-3-carboxamide
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N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[1-(oxan-4-yl)ethyl]indole-3-carboxamide
CID 117807842
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-(oxan-4-yl)ethyl]indole-3-carboxamide
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N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-(1-methylpiperidin-4-yl)ethyl]indole-3-carboxamide
CID 122491341
N-[(4-ethylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
CID 142589853
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
CID 142589857
2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
CID 142589865
N-[(4-cyclobutylsulfanyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxamide
CID 142589952

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)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-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (CID 147858892) is 3-[3-[1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)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-(3,3-difluorocyclobutanecarbonyl)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-(3,3-difluorocyclobutanecarbonyl)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(C(=O)C3CC(F)(F)C3)CC2)c2ccccc12.
What is the InChIKey of 3-[3-[1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
The InChIKey is HWHBKGUQYBQXAV-LJQANCHMSA-N. The full InChI is InChI=1S/C31H37F2N3O4/c1-18-15-27(40-4)24(29(38)34-18)9-10-26(37)28-20(3)36(25-8-6-5-7-23(25)28)19(2)21-11-13-35(14-12-21)30(39)22-16-31(32,33)17-22/h5-8,15,19,21-22H,9-14,16-17H2,1-4H3,(H,34,38)/t19-/m1/s1.
What are the key properties of 3-[3-[1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?
3-[3-[1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one has a molecular weight of 553.65 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[(1R)-1-[1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 147858892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).