N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide

C31H33ClF4N4O4 — CID 139444309

IUPACN-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide
SMILESCNC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(CNC(=O)c2ccc(O[C@H]3CCNC3=O)c(OC)c2)C(F)(F)F)c1
InChIInChI=1S/C31H33ClF4N4O4/c1-29(2,37-4)19-14-22(17-6-8-21(33)20(32)12-17)40-26(15-19)30(3,31(34,35)36)16-39-27(41)18-7-9-23(25(13-18)43-5)44-24-10-11-38-28(24)42/h6-9,12-15,24,37H,10-11,16H2,1-5H3,(H,38,42)(H,39,41)/t24-,30?/m0/s1
InChIKeyAWIWJRCMHAPASK-YJJLJQPASA-N
MW637.07 g/mol
LogP5.52
Rot. Bonds10

About N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide

N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide (PubChem CID 139444309) has the molecular formula C31H33ClF4N4O4 and a molecular weight of 637.07 g/mol. Its IUPAC name is N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide
PubChem CID139444309
Molecular FormulaC31H33ClF4N4O4
Molecular Weight637.07 g/mol
Exact Mass636.21
IUPAC NameN-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide
SMILESCNC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(CNC(=O)c2ccc(O[C@H]3CCNC3=O)c(OC)c2)C(F)(F)F)c1
InChIInChI=1S/C31H33ClF4N4O4/c1-29(2,37-4)19-14-22(17-6-8-21(33)20(32)12-17)40-26(15-19)30(3,31(34,35)36)16-39-27(41)18-7-9-23(25(13-18)43-5)44-24-10-11-38-28(24)42/h6-9,12-15,24,37H,10-11,16H2,1-5H3,(H,38,42)(H,39,41)/t24-,30?/m0/s1
InChIKeyAWIWJRCMHAPASK-YJJLJQPASA-N
XLogP5.52
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.07
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3,4-dimethoxybenzamide
CID 139444282
N-[2-[4-[2-(but-3-enylcarbamoylamino)propan-2-yl]-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 162596445
N-[2-[4-tert-butyl-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-2,3,3,3-tetrafluoropropyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 134323502
(3R)-3-[4-[4-[4-(2-aminopropan-2-yl)-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-5,5,5-trifluoro-4-hydroxypentanoyl]-2-methoxyphenoxy]pyrrolidin-2-one
CID 159833274
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[(1-hydroxyethylamino)methyl]-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 134323124
4-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)-2-pyridinyl]-1-(4-cyclopropyloxy-3-methoxyphenyl)-4-hydroxypentan-1-one
CID 160551131
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]quinoline-6-carboxamide
CID 139444094
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[1-[(4-cyclopropyloxy-3-methoxybenzoyl)amino]propan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
CID 144796021
N-[3-[6-(3-chloro-4-fluorophenyl)-4-methyl-2-pyridinyl]-4,4,4-trifluoro-3-hydroxybutyl]-4-(3-fluorocyclobutyl)oxy-3-methoxybenzamide
CID 123715758
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide
CID 139444453
N-[2-[6-(3-chloro-4-fluorophenyl)-4-(6-hydroxy-2-methylhexan-2-yl)-2-pyridinyl]-3,3,3-trifluoropropyl]-4-cyclopropyloxy-3-methoxybenzamide
CID 123848505
2-(3-chloro-4-fluorophenyl)-6-[5-(4-cyclopropyloxy-3-methoxyphenyl)-2-hydroxy-5-oxopentan-2-yl]pyridine-4-carboxamide
CID 159152793

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide?
The IUPAC name of N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide (CID 139444309) is N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide.
What is the SMILES notation for N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide?
The canonical SMILES for N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide is CNC(C)(C)c1cc(-c2ccc(F)c(Cl)c2)nc(C(C)(CNC(=O)c2ccc(O[C@H]3CCNC3=O)c(OC)c2)C(F)(F)F)c1.
What is the InChIKey of N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide?
The InChIKey is AWIWJRCMHAPASK-YJJLJQPASA-N. The full InChI is InChI=1S/C31H33ClF4N4O4/c1-29(2,37-4)19-14-22(17-6-8-21(33)20(32)12-17)40-26(15-19)30(3,31(34,35)36)16-39-27(41)18-7-9-23(25(13-18)43-5)44-24-10-11-38-28(24)42/h6-9,12-15,24,37H,10-11,16H2,1-5H3,(H,38,42)(H,39,41)/t24-,30?/m0/s1.
What are the key properties of N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide?
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide has a molecular weight of 637.07 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]-2-pyridinyl]-3,3,3-trifluoro-2-methylpropyl]-3-methoxy-4-[(3S)-2-oxopyrrolidin-3-yl]oxybenzamide is sourced from PubChem (CID 139444309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).