N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide

C26H38F2N4O2 — CID 52944049

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CCCCC1
InChIInChI=1S/C26H38F2N4O2/c1-18(33)31-23(12-19-10-21(27)13-22(28)11-19)24(34)15-29-26(8-6-5-7-9-26)20-14-30-32(16-20)17-25(2,3)4/h10-11,13-14,16,23-24,29,34H,5-9,12,15,17H2,1-4H3,(H,31,33)/t23-,24+/m0/s1
InChIKeySCTUBQYFUYWOPR-BJKOFHAPSA-N
MW476.61 g/mol
LogP4.06
Rot. Bonds9

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 52944049) has the molecular formula C26H38F2N4O2 and a molecular weight of 476.61 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID52944049
Molecular FormulaC26H38F2N4O2
Molecular Weight476.61 g/mol
Exact Mass476.30
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CCCCC1
InChIInChI=1S/C26H38F2N4O2/c1-18(33)31-23(12-19-10-21(27)13-22(28)11-19)24(34)15-29-26(8-6-5-7-9-26)20-14-30-32(16-20)17-25(2,3)4/h10-11,13-14,16,23-24,29,34H,5-9,12,15,17H2,1-4H3,(H,31,33)/t23-,24+/m0/s1
InChIKeySCTUBQYFUYWOPR-BJKOFHAPSA-N
XLogP4.06
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-({1-[3-(1h-Pyrazol-1-Yl)phenyl]cyclohexyl}amino)propyl]acetamide
CID 45486979
N-((2S,3R)-4-(1-(1-tert-butyl-1H-pyrazol-4-yl)cyclohexylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52945191
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(1-neopentyl-1H-pyrazol-4-yl)cyclopropylamino)butan-2-yl)acetamide
CID 52946886
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(1-neopentyl-1H-pyrazol-3-yl)cyclopropylamino)butan-2-yl)acetamide
CID 52946887
N-((2S,3R)-4-(1-(3-(1H-pyrazol-1-yl)phenyl)cyclopropylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52948286
N-((2S,3R)-4-(4-(3-(1H-pyrazol-1-yl)phenyl)tetrahydro-2H-pyran-4-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 52948341
N-[(2S,3R)-4-[[2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 71460382
N-[(2S,3R)-4-[[(4S)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 71462074
[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-pyrazol-1-ylphenyl)cyclohexyl]azanium
CID 72200226
N-[(2S,3R)-4-[[(4R)-6,6-dimethyl-2-(2-methylpropyl)-5,7-dihydro-4H-indazol-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 71462075
[(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]azanium
CID 72200930
US10617680, Example 321
CID 135355545

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 52944049) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is SCTUBQYFUYWOPR-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H38F2N4O2/c1-18(33)31-23(12-19-10-21(27)13-22(28)11-19)24(34)15-29-26(8-6-5-7-9-26)20-14-30-32(16-20)17-25(2,3)4/h10-11,13-14,16,23-24,29,34H,5-9,12,15,17H2,1-4H3,(H,31,33)/t23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 476.61 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-4-yl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52944049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).