[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate

C31H36FN3O5 — CID 123761934

IUPAC[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)C(N)C(C)C)ccc2OC2CCCC2)cc1F
InChIInChI=1S/C31H36FN3O5/c1-19(2)28(33)31(37)39-18-22-7-6-14-34-29(22)21-11-13-26(40-23-8-4-5-9-23)24(16-21)30(36)35-17-20-10-12-27(38-3)25(32)15-20/h6-7,10-16,19,23,28H,4-5,8-9,17-18,33H2,1-3H3,(H,35,36)
InChIKeyNOWBRDANDNEQLG-UHFFFAOYSA-N
MW549.64 g/mol
LogP5.17
Rot. Bonds11

About [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate

[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate (PubChem CID 123761934) has the molecular formula C31H36FN3O5 and a molecular weight of 549.64 g/mol. Its IUPAC name is [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate
PubChem CID123761934
Molecular FormulaC31H36FN3O5
Molecular Weight549.64 g/mol
Exact Mass549.26
IUPAC Name[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate
SMILESCOc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)C(N)C(C)C)ccc2OC2CCCC2)cc1F
InChIInChI=1S/C31H36FN3O5/c1-19(2)28(33)31(37)39-18-22-7-6-14-34-29(22)21-11-13-26(40-23-8-4-5-9-23)24(16-21)30(36)35-17-20-10-12-27(38-3)25(32)15-20/h6-7,10-16,19,23,28H,4-5,8-9,17-18,33H2,1-3H3,(H,35,36)
InChIKeyNOWBRDANDNEQLG-UHFFFAOYSA-N
XLogP5.17
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
ethyl 3-(4-isopropoxyphenyl)-3-({[3-oxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]carbonyl}amino)propanoate
CID 16193683
5-Methyl-2-[(phenylmethyl)oxy]-N-3-pyridinylbenzamide
CID 67107177
N1,N1-Dimethyl-4-[(phenylmethyl)oxy]-N3-3-pyridinyl-1,3-benzenedicarboxamide
CID 69936757
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 72548912
N-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937563
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937583
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 91937593
N-[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carboxamide
CID 91937598
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 91937605

Frequently Asked Questions

What is the IUPAC name of [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate?
The IUPAC name of [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate (CID 123761934) is [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate.
What is the SMILES notation for [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate?
The canonical SMILES for [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate is COc1ccc(CNC(=O)c2cc(-c3ncccc3COC(=O)C(N)C(C)C)ccc2OC2CCCC2)cc1F.
What is the InChIKey of [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate?
The InChIKey is NOWBRDANDNEQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O5/c1-19(2)28(33)31(37)39-18-22-7-6-14-34-29(22)21-11-13-26(40-23-8-4-5-9-23)24(16-21)30(36)35-17-20-10-12-27(38-3)25(32)15-20/h6-7,10-16,19,23,28H,4-5,8-9,17-18,33H2,1-3H3,(H,35,36).
What are the key properties of [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate?
[2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate has a molecular weight of 549.64 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-cyclopentyloxy-3-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-3-pyridinyl]methyl 2-amino-3-methylbutanoate is sourced from PubChem (CID 123761934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).