1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

C31H37FN4O3S — CID 156540301

IUPAC1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCN(C(=O)C34CC(F)(C3)C4)CC2)c2ccccc12
InChIInChI=1S/C31H37FN4O3S/c1-18-13-25(40-4)23(27(37)34-18)14-33-28(38)26-20(3)36(24-8-6-5-7-22(24)26)19(2)21-9-11-35(12-10-21)29(39)30-15-31(32,16-30)17-30/h5-8,13,19,21H,9-12,14-17H2,1-4H3,(H,33,38)(H,34,37)
InChIKeyBTTCLUVXNGFYIZ-UHFFFAOYSA-N
MW564.73 g/mol
LogP5.29
Rot. Bonds7

About 1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide

1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (PubChem CID 156540301) has the molecular formula C31H37FN4O3S and a molecular weight of 564.73 g/mol. Its IUPAC name is 1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
PubChem CID156540301
Molecular FormulaC31H37FN4O3S
Molecular Weight564.73 g/mol
Exact Mass564.26
IUPAC Name1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCN(C(=O)C34CC(F)(C3)C4)CC2)c2ccccc12
InChIInChI=1S/C31H37FN4O3S/c1-18-13-25(40-4)23(27(37)34-18)14-33-28(38)26-20(3)36(24-8-6-5-7-22(24)26)19(2)21-9-11-35(12-10-21)29(39)30-15-31(32,16-30)17-30/h5-8,13,19,21H,9-12,14-17H2,1-4H3,(H,33,38)(H,34,37)
InChIKeyBTTCLUVXNGFYIZ-UHFFFAOYSA-N
XLogP5.29
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide (CID 156540301) is 1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCN(C(=O)C34CC(F)(C3)C4)CC2)c2ccccc12.
What is the InChIKey of 1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
The InChIKey is BTTCLUVXNGFYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O3S/c1-18-13-25(40-4)23(27(37)34-18)14-33-28(38)26-20(3)36(24-8-6-5-7-22(24)26)19(2)21-9-11-35(12-10-21)29(39)30-15-31(32,16-30)17-30/h5-8,13,19,21H,9-12,14-17H2,1-4H3,(H,33,38)(H,34,37).
What are the key properties of 1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide?
1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 564.73 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(3-fluorobicyclo[1.1.1]pentane-1-carbonyl)piperidin-4-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 156540301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).