N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide

C35H40FN5O4 — CID 158385754

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NC[C@H]1CC[C@H](O)C1
InChIInChI=1S/C35H40FN5O4/c1-21-14-23(12-13-37-21)33-28-16-24(7-8-25(28)18-38-33)34(43)40-26-9-11-31(35(44)39-17-22-6-10-27(42)15-22)41(19-26)20-29-30(36)4-3-5-32(29)45-2/h3-5,7-8,12-14,16,22,26-27,31,42H,6,9-11,15,17-20H2,1-2H3,(H,39,44)(H,40,43)/t22-,26+,27-,31-/m0/s1
InChIKeyOPLBDRVDEKKRTL-JLZOGSKTSA-N
MW613.73 g/mol
LogP3.93
Rot. Bonds9

About N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide (PubChem CID 158385754) has the molecular formula C35H40FN5O4 and a molecular weight of 613.73 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
PubChem CID158385754
Molecular FormulaC35H40FN5O4
Molecular Weight613.73 g/mol
Exact Mass613.31
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NC[C@H]1CC[C@H](O)C1
InChIInChI=1S/C35H40FN5O4/c1-21-14-23(12-13-37-21)33-28-16-24(7-8-25(28)18-38-33)34(43)40-26-9-11-31(35(44)39-17-22-6-10-27(42)15-22)41(19-26)20-29-30(36)4-3-5-32(29)45-2/h3-5,7-8,12-14,16,22,26-27,31,42H,6,9-11,15,17-20H2,1-2H3,(H,39,44)(H,40,43)/t22-,26+,27-,31-/m0/s1
InChIKeyOPLBDRVDEKKRTL-JLZOGSKTSA-N
XLogP3.93
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.73
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide with MolForge

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Related Compounds

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CID 6539270
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
N-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide
CID 59226441
Hydroxyethylamine-based inhibitor 17d
CID 6539271
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(2-methoxy-3-pyridinyl)methyl]piperazine-2-carboxamide
CID 44342280
methyl N-[(1S)-1-[[(1S,2S,4R)-4-[(2-fluorophenyl)methyl]-2-hydroxy-5-[[(1S,2R,5R)-2-hydroxy-5-methyl-cyclopentyl]amino]-1-[[4-(6-methoxy-3-pyridyl)phenyl]methyl]-5-oxo-pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 71518554
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 134152617
4-[4-(2-hydroxyethyl)-1-oxo-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-6-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 71522393
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970681
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1R,3R)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970684
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970693
4-[[2-Fluoro-4-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butanoic acid
CID 155288301

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide (CID 158385754) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)CC[C@H]1C(=O)NC[C@H]1CC[C@H](O)C1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
The InChIKey is OPLBDRVDEKKRTL-JLZOGSKTSA-N. The full InChI is InChI=1S/C35H40FN5O4/c1-21-14-23(12-13-37-21)33-28-16-24(7-8-25(28)18-38-33)34(43)40-26-9-11-31(35(44)39-17-22-6-10-27(42)15-22)41(19-26)20-29-30(36)4-3-5-32(29)45-2/h3-5,7-8,12-14,16,22,26-27,31,42H,6,9-11,15,17-20H2,1-2H3,(H,39,44)(H,40,43)/t22-,26+,27-,31-/m0/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide has a molecular weight of 613.73 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[(1S,3S)-3-hydroxycyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 158385754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).