1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

C32H44FN5O4 — CID 134502225

IUPAC1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-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([C@H](C)C2CCN(C(O)C3(F)CCN(C)CC3)CC2)c2ccccc12
InChIInChI=1S/C32H44FN5O4/c1-20-18-27(42-5)25(29(39)35-20)19-34-30(40)28-22(3)38(26-9-7-6-8-24(26)28)21(2)23-10-14-37(15-11-23)31(41)32(33)12-16-36(4)17-13-32/h6-9,18,21,23,31,41H,10-17,19H2,1-5H3,(H,34,40)(H,35,39)/t21-,31?/m1/s1
InChIKeyYNMGIUKEISIQNN-UBIBJYAGSA-N
MW581.73 g/mol
LogP3.91
Rot. Bonds8

About 1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (PubChem CID 134502225) has the molecular formula C32H44FN5O4 and a molecular weight of 581.73 g/mol. Its IUPAC name is 1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
PubChem CID134502225
Molecular FormulaC32H44FN5O4
Molecular Weight581.73 g/mol
Exact Mass581.34
IUPAC Name1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-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([C@H](C)C2CCN(C(O)C3(F)CCN(C)CC3)CC2)c2ccccc12
InChIInChI=1S/C32H44FN5O4/c1-20-18-27(42-5)25(29(39)35-20)19-34-30(40)28-22(3)38(26-9-7-6-8-24(26)28)21(2)23-10-14-37(15-11-23)31(41)32(33)12-16-36(4)17-13-32/h6-9,18,21,23,31,41H,10-17,19H2,1-5H3,(H,34,40)(H,35,39)/t21-,31?/m1/s1
InChIKeyYNMGIUKEISIQNN-UBIBJYAGSA-N
XLogP3.91
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.73
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
The IUPAC name of 1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (CID 134502225) is 1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.
What is the SMILES notation for 1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
The canonical SMILES for 1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-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([C@H](C)C2CCN(C(O)C3(F)CCN(C)CC3)CC2)c2ccccc12.
What is the InChIKey of 1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
The InChIKey is YNMGIUKEISIQNN-UBIBJYAGSA-N. The full InChI is InChI=1S/C32H44FN5O4/c1-20-18-27(42-5)25(29(39)35-20)19-34-30(40)28-22(3)38(26-9-7-6-8-24(26)28)21(2)23-10-14-37(15-11-23)31(41)32(33)12-16-36(4)17-13-32/h6-9,18,21,23,31,41H,10-17,19H2,1-5H3,(H,34,40)(H,35,39)/t21-,31?/m1/s1.
What are the key properties of 1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?
1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide has a molecular weight of 581.73 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[1-[(4-fluoro-1-methylpiperidin-4-yl)-hydroxymethyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 134502225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).