1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C32H35FN6O4 — CID 177170820

IUPAC1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3C[C@@H](C)C[C@H]3CO)cc12
InChIInChI=1S/C32H35FN6O4/c1-20-14-22(19-40)39(17-20)32(42)27-16-26-25(23-7-3-4-8-28(23)43-2)15-24(30(33)31(26)35-27)21-6-5-11-37(18-21)29(41)9-12-38-13-10-34-36-38/h3-4,6-8,10,13,15-16,20,22,35,40H,5,9,11-12,14,17-19H2,1-2H3/t20-,22-/m0/s1
InChIKeyXMPKUOOCPXEHRG-UNMCSNQZSA-N
MW586.67 g/mol
LogP4.12
Rot. Bonds8

About 1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170820) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177170820
Molecular FormulaC32H35FN6O4
Molecular Weight586.67 g/mol
Exact Mass586.27
IUPAC Name1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3C[C@@H](C)C[C@H]3CO)cc12
InChIInChI=1S/C32H35FN6O4/c1-20-14-22(19-40)39(17-20)32(42)27-16-26-25(23-7-3-4-8-28(23)43-2)15-24(30(33)31(26)35-27)21-6-5-11-37(18-21)29(41)9-12-38-13-10-34-36-38/h3-4,6-8,10,13,15-16,20,22,35,40H,5,9,11-12,14,17-19H2,1-2H3/t20-,22-/m0/s1
InChIKeyXMPKUOOCPXEHRG-UNMCSNQZSA-N
XLogP4.12
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.67
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170820) is 1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3C[C@@H](C)C[C@H]3CO)cc12.
What is the InChIKey of 1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is XMPKUOOCPXEHRG-UNMCSNQZSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-20-14-22(19-40)39(17-20)32(42)27-16-26-25(23-7-3-4-8-28(23)43-2)15-24(30(33)31(26)35-27)21-6-5-11-37(18-21)29(41)9-12-38-13-10-34-36-38/h3-4,6-8,10,13,15-16,20,22,35,40H,5,9,11-12,14,17-19H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of 1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 586.67 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-2-[(2S,4S)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177170820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).