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

C36H42FN5O4 — CID 158937806

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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)NCC1(CO)CCCC1
InChIInChI=1S/C36H42FN5O4/c1-23-16-24(12-15-38-23)33-28-17-25(8-9-26(28)18-39-33)34(44)41-27-10-11-31(35(45)40-21-36(22-43)13-3-4-14-36)42(19-27)20-29-30(37)6-5-7-32(29)46-2/h5-9,12,15-17,27,31,43H,3-4,10-11,13-14,18-22H2,1-2H3,(H,40,45)(H,41,44)/t27-,31+/m1/s1
InChIKeyJJWFWUWDMRGVMN-JOMNFKBKSA-N
MW627.76 g/mol
LogP4.32
Rot. Bonds10

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide (PubChem CID 158937806) has the molecular formula C36H42FN5O4 and a molecular weight of 627.76 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
PubChem CID158937806
Molecular FormulaC36H42FN5O4
Molecular Weight627.76 g/mol
Exact Mass627.32
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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)NCC1(CO)CCCC1
InChIInChI=1S/C36H42FN5O4/c1-23-16-24(12-15-38-23)33-28-17-25(8-9-26(28)18-39-33)34(44)41-27-10-11-31(35(45)40-21-36(22-43)13-3-4-14-36)42(19-27)20-29-30(37)6-5-7-32(29)46-2/h5-9,12,15-17,27,31,43H,3-4,10-11,13-14,18-22H2,1-2H3,(H,40,45)(H,41,44)/t27-,31+/m1/s1
InChIKeyJJWFWUWDMRGVMN-JOMNFKBKSA-N
XLogP4.32
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.76
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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-(3-hydroxy-4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-4-pyridin-2-ylbenzamide
CID 44427831
HIF-1 inhibitor-1
CID 139600307
Hydroxyethylamine-based inhibitor 17d
CID 6539271
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
CID 71499168
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-2-carboxamide
CID 71499222
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
N-[3-[3-[3-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 155288334
N-[3-[3-[3-fluoro-4-[[(3R)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
CID 155379255
N-[3-[3-[3-fluoro-4-[[(3S)-3-(hydroxymethyl)morpholin-4-yl]methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
CID 155379265

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide (CID 158937806) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]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-[[1-(hydroxymethyl)cyclopentyl]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-[[1-(hydroxymethyl)cyclopentyl]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)NCC1(CO)CCCC1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
The InChIKey is JJWFWUWDMRGVMN-JOMNFKBKSA-N. The full InChI is InChI=1S/C36H42FN5O4/c1-23-16-24(12-15-38-23)33-28-17-25(8-9-26(28)18-39-33)34(44)41-27-10-11-31(35(45)40-21-36(22-43)13-3-4-14-36)42(19-27)20-29-30(37)6-5-7-32(29)46-2/h5-9,12,15-17,27,31,43H,3-4,10-11,13-14,18-22H2,1-2H3,(H,40,45)(H,41,44)/t27-,31+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide has a molecular weight of 627.76 g/mol, XLogP of 4.32, 10 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-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 158937806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).