1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide

C29H39FN4O4 — CID 135167791

IUPAC1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@@H](C)C2CCN(CF)CC2)c2cc(OC(C)C)ccc12
InChIInChI=1S/C29H39FN4O4/c1-17(2)38-22-7-8-23-25(14-22)34(19(4)21-9-11-33(16-30)12-10-21)20(5)27(23)29(36)31-15-24-26(37-6)13-18(3)32-28(24)35/h7-8,13-14,17,19,21H,9-12,15-16H2,1-6H3,(H,31,36)(H,32,35)/t19-/m0/s1
InChIKeyFJOVRVPYXKAJQD-IBGZPJMESA-N
MW526.65 g/mol
LogP4.87
Rot. Bonds9

About 1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide

1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide (PubChem CID 135167791) has the molecular formula C29H39FN4O4 and a molecular weight of 526.65 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide
PubChem CID135167791
Molecular FormulaC29H39FN4O4
Molecular Weight526.65 g/mol
Exact Mass526.30
IUPAC Name1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@@H](C)C2CCN(CF)CC2)c2cc(OC(C)C)ccc12
InChIInChI=1S/C29H39FN4O4/c1-17(2)38-22-7-8-23-25(14-22)34(19(4)21-9-11-33(16-30)12-10-21)20(5)27(23)29(36)31-15-24-26(37-6)13-18(3)32-28(24)35/h7-8,13-14,17,19,21H,9-12,15-16H2,1-6H3,(H,31,36)(H,32,35)/t19-/m0/s1
InChIKeyFJOVRVPYXKAJQD-IBGZPJMESA-N
XLogP4.87
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide?
The IUPAC name of 1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide (CID 135167791) is 1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide.
What is the SMILES notation for 1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide?
The canonical SMILES for 1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide is COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@@H](C)C2CCN(CF)CC2)c2cc(OC(C)C)ccc12.
What is the InChIKey of 1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide?
The InChIKey is FJOVRVPYXKAJQD-IBGZPJMESA-N. The full InChI is InChI=1S/C29H39FN4O4/c1-17(2)38-22-7-8-23-25(14-22)34(19(4)21-9-11-33(16-30)12-10-21)20(5)27(23)29(36)31-15-24-26(37-6)13-18(3)32-28(24)35/h7-8,13-14,17,19,21H,9-12,15-16H2,1-6H3,(H,31,36)(H,32,35)/t19-/m0/s1.
What are the key properties of 1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide?
1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide has a molecular weight of 526.65 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[1-(fluoromethyl)piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-6-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 135167791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).