N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide

C26H27ClF2N4O3 — CID 170425359

IUPACN-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1nocc1C(=O)NC(C(=O)Nc1ccc(-c2c(Cl)ccnc2C)cc1)[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C26H27ClF2N4O3/c1-3-21-19(14-36-33-21)24(34)32-23(17-5-4-11-26(28,29)13-17)25(35)31-18-8-6-16(7-9-18)22-15(2)30-12-10-20(22)27/h6-10,12,14,17,23H,3-5,11,13H2,1-2H3,(H,31,35)(H,32,34)/t17-,23?/m0/s1
InChIKeyHAIDQCMPIXCFIQ-NVHKAFQKSA-N
MW516.98 g/mol
LogP5.82
Rot. Bonds7

About N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide

N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide (PubChem CID 170425359) has the molecular formula C26H27ClF2N4O3 and a molecular weight of 516.98 g/mol. Its IUPAC name is N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
PubChem CID170425359
Molecular FormulaC26H27ClF2N4O3
Molecular Weight516.98 g/mol
Exact Mass516.17
IUPAC NameN-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1nocc1C(=O)NC(C(=O)Nc1ccc(-c2c(Cl)ccnc2C)cc1)[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C26H27ClF2N4O3/c1-3-21-19(14-36-33-21)24(34)32-23(17-5-4-11-26(28,29)13-17)25(35)31-18-8-6-16(7-9-18)22-15(2)30-12-10-20(22)27/h6-10,12,14,17,23H,3-5,11,13H2,1-2H3,(H,31,35)(H,32,34)/t17-,23?/m0/s1
InChIKeyHAIDQCMPIXCFIQ-NVHKAFQKSA-N
XLogP5.82
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.98
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide with MolForge

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Related Compounds

(2S)-2-amino-N-[4-(4-chloro-2-methyl-3-pyridinyl)phenyl]-2-[(1S)-3,3-difluorocyclohexyl]acetamide
CID 175462705
N-[(1S)-2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 164514368
N-[(1S)-1-cycloheptyl-2-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-pyridinyl]amino]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 162362493
N-[2-[4-(5-chloro-2-methyl-3-pyridinyl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide
CID 170425482
N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 156779252
N-[(1S)-1-[(1R)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-5-ethyl-1H-pyrazole-4-carboxamide
CID 164514257
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 156904253
3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
CID 163275719
N-[2-[[5-(4-chloro-1-methylpyrazol-5-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 162362323
N-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 170425392
2-acetyl-N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-cyclohexyl-2-oxoethyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 170425408
N-[(1S)-2-[4-[(2S,3R)-3-acetamido-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-1-cyclohexyl-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
CID 155035349

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide (CID 170425359) is N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide is CCc1nocc1C(=O)NC(C(=O)Nc1ccc(-c2c(Cl)ccnc2C)cc1)[C@H]1CCCC(F)(F)C1.
What is the InChIKey of N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The InChIKey is HAIDQCMPIXCFIQ-NVHKAFQKSA-N. The full InChI is InChI=1S/C26H27ClF2N4O3/c1-3-21-19(14-36-33-21)24(34)32-23(17-5-4-11-26(28,29)13-17)25(35)31-18-8-6-16(7-9-18)22-15(2)30-12-10-20(22)27/h6-10,12,14,17,23H,3-5,11,13H2,1-2H3,(H,31,35)(H,32,34)/t17-,23?/m0/s1.
What are the key properties of N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide has a molecular weight of 516.98 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chloro-2-methyl-3-pyridinyl)anilino]-1-[(1S)-3,3-difluorocyclohexyl]-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 170425359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).