N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

C28H30F6N6O3 — CID 177025776

IUPACN-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C(C3CC3)N3CC(C(F)(F)F)NC3=O)ccc2o1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H30F6N6O3/c1-2-40-17(9-12-35-40)24(41)37-21(14-7-10-27(30,31)11-8-14)25-38-22-18(43-25)6-5-16(20(22)29)23(15-3-4-15)39-13-19(28(32,33)34)36-26(39)42/h5-6,9,12,14-15,19,21,23H,2-4,7-8,10-11,13H2,1H3,(H,36,42)(H,37,41)/t19?,21-,23?/m0/s1
InChIKeyJPYMUHTXBUHLCQ-SWCONJRYSA-N
MW612.58 g/mol
LogP5.89
Rot. Bonds8

About N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 177025776) has the molecular formula C28H30F6N6O3 and a molecular weight of 612.58 g/mol. Its IUPAC name is N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
PubChem CID177025776
Molecular FormulaC28H30F6N6O3
Molecular Weight612.58 g/mol
Exact Mass612.23
IUPAC NameN-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C(C3CC3)N3CC(C(F)(F)F)NC3=O)ccc2o1)C1CCC(F)(F)CC1
InChIInChI=1S/C28H30F6N6O3/c1-2-40-17(9-12-35-40)24(41)37-21(14-7-10-27(30,31)11-8-14)25-38-22-18(43-25)6-5-16(20(22)29)23(15-3-4-15)39-13-19(28(32,33)34)36-26(39)42/h5-6,9,12,14-15,19,21,23H,2-4,7-8,10-11,13H2,1H3,(H,36,42)(H,37,41)/t19?,21-,23?/m0/s1
InChIKeyJPYMUHTXBUHLCQ-SWCONJRYSA-N
XLogP5.89
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.58
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 176766165
[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]methyl] N-methylcarbamate
CID 176766140
N-[(7-chloro-6-methylimidazo[1,2-b]pyridazin-2-yl)-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 170598447
N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170339599
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-ethoxy-1-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175417861
3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxylic acid
CID 170340243
tert-butyl N-[(S)-[5-[cyclopropyl-[(2-diazenyl-3,3,3-trifluoropropyl)amino]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]carbamate
CID 177025816
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 167221508
N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170339879
N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170598855
methyl (5S)-3-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 170402795
(3S,5S)-3-[[2-[(S)-cycloheptyl-[(2-ethylpyrazole-3-carbonyl)amino]methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170340106

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (CID 177025776) is N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](c1nc2c(F)c(C(C3CC3)N3CC(C(F)(F)F)NC3=O)ccc2o1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is JPYMUHTXBUHLCQ-SWCONJRYSA-N. The full InChI is InChI=1S/C28H30F6N6O3/c1-2-40-17(9-12-35-40)24(41)37-21(14-7-10-27(30,31)11-8-14)25-38-22-18(43-25)6-5-16(20(22)29)23(15-3-4-15)39-13-19(28(32,33)34)36-26(39)42/h5-6,9,12,14-15,19,21,23H,2-4,7-8,10-11,13H2,1H3,(H,36,42)(H,37,41)/t19?,21-,23?/m0/s1.
What are the key properties of N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 612.58 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 177025776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).