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

C37H38FN5O4 — CID 159605368

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)cc1
InChIInChI=1S/C37H38FN5O4/c1-23-18-24(16-17-39-23)35-30-19-25(8-9-26(30)20-40-35)36(44)41-27-10-15-33(37(45)42(2)28-11-13-29(46-3)14-12-28)43(21-27)22-31-32(38)6-5-7-34(31)47-4/h5-9,11-14,16-19,27,33H,10,15,20-22H2,1-4H3,(H,41,44)/t27-,33+/m1/s1
InChIKeyVULZJEIFPKLSNW-SYBRLPANSA-N
MW635.74 g/mol
LogP5.32
Rot. Bonds9

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide (PubChem CID 159605368) has the molecular formula C37H38FN5O4 and a molecular weight of 635.74 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-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-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
PubChem CID159605368
Molecular FormulaC37H38FN5O4
Molecular Weight635.74 g/mol
Exact Mass635.29
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)cc1
InChIInChI=1S/C37H38FN5O4/c1-23-18-24(16-17-39-23)35-30-19-25(8-9-26(30)20-40-35)36(44)41-27-10-15-33(37(45)42(2)28-11-13-29(46-3)14-12-28)43(21-27)22-31-32(38)6-5-7-34(31)47-4/h5-9,11-14,16-19,27,33H,10,15,20-22H2,1-4H3,(H,41,44)/t27-,33+/m1/s1
InChIKeyVULZJEIFPKLSNW-SYBRLPANSA-N
XLogP5.32
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.74
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hydroxyethylamine-based inhibitor 16d
CID 6539270
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-3-yl)propanamide
CID 23648324
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-(pyridin-4-yl)propanamide
CID 23648325
4-(6-(18F)fluoro-3-pyridinyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl](18F)benzamide
CID 16105555
5-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide
CID 57402801
5-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 156015744
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
N-(1-(4-fluorobenzyl)piperidin-4-yl)-6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)nicotinamide
CID 66710269
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-oxo-5H-benzo[c][1,7]naphthyridine-8-carboxamide
CID 121363732
Chmfl-abl/kit-155
CID 132546210
HIF-1 inhibitor-1
CID 139600307
N-(4-methoxyphenyl)-5-[4-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 164524457

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-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-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide (CID 159605368) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-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-[(4-methoxyphenyl)-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-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide is COc1ccc(N(C)C(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4c(c3)C(c3ccnc(C)c3)=NC4)CN2Cc2c(F)cccc2OC)cc1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
The InChIKey is VULZJEIFPKLSNW-SYBRLPANSA-N. The full InChI is InChI=1S/C37H38FN5O4/c1-23-18-24(16-17-39-23)35-30-19-25(8-9-26(30)20-40-35)36(44)41-27-10-15-33(37(45)42(2)28-11-13-29(46-3)14-12-28)43(21-27)22-31-32(38)6-5-7-34(31)47-4/h5-9,11-14,16-19,27,33H,10,15,20-22H2,1-4H3,(H,41,44)/t27-,33+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide has a molecular weight of 635.74 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 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-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 159605368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).