1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

C28H34F2N4O3 — CID 144791400

IUPAC1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(CC2CCN(C3CC(F)(F)C3)CC2)c2ccccc12
InChIInChI=1S/C28H34F2N4O3/c1-17-12-24(37-3)22(26(35)32-17)15-31-27(36)25-18(2)34(23-7-5-4-6-21(23)25)16-19-8-10-33(11-9-19)20-13-28(29,30)14-20/h4-7,12,19-20H,8-11,13-16H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyXXWKHXRELDQBBI-UHFFFAOYSA-N
MW512.60 g/mol
LogP4.39
Rot. Bonds7

About 1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (PubChem CID 144791400) has the molecular formula C28H34F2N4O3 and a molecular weight of 512.60 g/mol. Its IUPAC name is 1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.

Molecular Properties

Compound Name1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
PubChem CID144791400
Molecular FormulaC28H34F2N4O3
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Name1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(CC2CCN(C3CC(F)(F)C3)CC2)c2ccccc12
InChIInChI=1S/C28H34F2N4O3/c1-17-12-24(37-3)22(26(35)32-17)15-31-27(36)25-18(2)34(23-7-5-4-6-21(23)25)16-19-8-10-33(11-9-19)20-13-28(29,30)14-20/h4-7,12,19-20H,8-11,13-16H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyXXWKHXRELDQBBI-UHFFFAOYSA-N
XLogP4.39
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
The IUPAC name of 1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (CID 144791400) is 1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.
What is the SMILES notation for 1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
The canonical SMILES for 1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide is COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(CC2CCN(C3CC(F)(F)C3)CC2)c2ccccc12.
What is the InChIKey of 1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
The InChIKey is XXWKHXRELDQBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O3/c1-17-12-24(37-3)22(26(35)32-17)15-31-27(36)25-18(2)34(23-7-5-4-6-21(23)25)16-19-8-10-33(11-9-19)20-13-28(29,30)14-20/h4-7,12,19-20H,8-11,13-16H2,1-3H3,(H,31,36)(H,32,35).
What are the key properties of 1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide has a molecular weight of 512.60 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,3-difluorocyclobutyl)piperidin-4-yl]methyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 144791400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).