N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C31H45FN6O4 — CID 155025075

IUPACN-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](N)C(=O)N2CCC(C)(O)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C31H45FN6O4/c1-5-38-25(12-15-34-38)28(39)36-27(21-8-6-19(2)7-9-21)29(40)35-24-11-10-22(18-23(24)32)20(3)26(33)30(41)37-16-13-31(4,42)14-17-37/h10-12,15,18-21,26-27,42H,5-9,13-14,16-17,33H2,1-4H3,(H,35,40)(H,36,39)/t19?,20-,21?,26+,27-/m0/s1
InChIKeyKHVBJBWEPDJEOW-ANCPVGQQSA-N
MW584.74 g/mol
LogP3.41
Rot. Bonds9

About N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 155025075) has the molecular formula C31H45FN6O4 and a molecular weight of 584.74 g/mol. Its IUPAC name is N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID155025075
Molecular FormulaC31H45FN6O4
Molecular Weight584.74 g/mol
Exact Mass584.35
IUPAC NameN-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](N)C(=O)N2CCC(C)(O)CC2)cc1F)C1CCC(C)CC1
InChIInChI=1S/C31H45FN6O4/c1-5-38-25(12-15-34-38)28(39)36-27(21-8-6-19(2)7-9-21)29(40)35-24-11-10-22(18-23(24)32)20(3)26(33)30(41)37-16-13-31(4,42)14-17-37/h10-12,15,18-21,26-27,42H,5-9,13-14,16-17,33H2,1-4H3,(H,35,40)(H,36,39)/t19?,20-,21?,26+,27-/m0/s1
InChIKeyKHVBJBWEPDJEOW-ANCPVGQQSA-N
XLogP3.41
TPSA142.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.74
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Related Compounds

2-(cyclopropylmethyl)-N-[(1S)-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 154677605
N-[1-cyclohexyl-2-[4-[3-(ethylsulfonylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155024878
2-(2,2-difluoroethyl)-N-[(1S)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]pyrazole-3-carboxamide
CID 169160678
N-[1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(thiophene-2-carbonylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155036062
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[(2-ethylpyrazole-3-carbonyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,2-thiazole-4-carboxamide
CID 154618434
N-[(1S)-1-[3-(difluoromethylidene)cyclopentyl]-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 177144549
N-[(2S)-1-[4-[(2S,3R)-3-[[(2S)-2-aminopropanoyl]amino]-4-[(3R)-3,4-dimethylpiperazin-1-yl]-4-oxobutan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160783
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[(2S,3R)-4-(oxan-4-ylamino)-4-oxo-3-(propylamino)butan-2-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 155047163
N-[1-(4-cyclopropylidenecyclohexyl)-2-[4-[(2S,3R)-4-[(3R)-3,4-dimethylpiperazin-1-yl]-3-[[(2S)-2-methoxypropanoyl]amino]-4-oxobutan-2-yl]-2-fluoroanilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 177144599
N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S,3R)-4-[(3S)-3,4-dimethylpiperazin-1-yl]-4-oxo-3-(propanoylamino)butan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 169160689
N-[1-cycloheptyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-(cyclopropylmethyl)pyrazole-3-carboxamide
CID 155024626
(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-1-hydroxy-2-(4-methylcyclohexyl)ethyl]amino]-3-fluorophenyl]-2-(propanoylamino)butanoic acid
CID 156707796

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 155025075) is N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](N)C(=O)N2CCC(C)(O)CC2)cc1F)C1CCC(C)CC1.
What is the InChIKey of N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is KHVBJBWEPDJEOW-ANCPVGQQSA-N. The full InChI is InChI=1S/C31H45FN6O4/c1-5-38-25(12-15-34-38)28(39)36-27(21-8-6-19(2)7-9-21)29(40)35-24-11-10-22(18-23(24)32)20(3)26(33)30(41)37-16-13-31(4,42)14-17-37/h10-12,15,18-21,26-27,42H,5-9,13-14,16-17,33H2,1-4H3,(H,35,40)(H,36,39)/t19?,20-,21?,26+,27-/m0/s1.
What are the key properties of N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 584.74 g/mol, XLogP of 3.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-[(2S,3R)-3-amino-4-(4-hydroxy-4-methylpiperidin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 155025075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).