N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

C52H60F4N8O4 — CID 162084132

IUPACN-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCC1CC1(NCC(O)C(Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(-n2cccn2)c1.CCC1CC1(NCC(O)C(Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(-n2cccn2)c1
InChIInChI=1S/2C26H30F2N4O2/c2*1-3-19-15-26(19,20-6-4-7-23(13-20)32-9-5-8-30-32)29-16-25(34)24(31-17(2)33)12-18-10-21(27)14-22(28)11-18/h2*4-11,13-14,19,24-25,29,34H,3,12,15-16H2,1-2H3,(H,31,33)
InChIKeyZCSSYVRHNGJLPX-UHFFFAOYSA-N
MW937.10 g/mol
LogP6.95
Rot. Bonds20

About N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 162084132) has the molecular formula C52H60F4N8O4 and a molecular weight of 937.10 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID162084132
Molecular FormulaC52H60F4N8O4
Molecular Weight937.10 g/mol
Exact Mass936.47
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCCC1CC1(NCC(O)C(Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(-n2cccn2)c1.CCC1CC1(NCC(O)C(Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(-n2cccn2)c1
InChIInChI=1S/2C26H30F2N4O2/c2*1-3-19-15-26(19,20-6-4-7-23(13-20)32-9-5-8-30-32)29-16-25(34)24(31-17(2)33)12-18-10-21(27)14-22(28)11-18/h2*4-11,13-14,19,24-25,29,34H,3,12,15-16H2,1-2H3,(H,31,33)
InChIKeyZCSSYVRHNGJLPX-UHFFFAOYSA-N
XLogP6.95
TPSA158.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.10
LogP ≤ 56.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[[1-(3-tert-butylphenyl)-2-methylcyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591256
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-methyl-2-propylcyclopropyl)amino]butan-2-yl]acetamide
CID 16656862
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
CID 68540572
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
N-[1-(3,5-difluorophenyl)-4-[[1-[3-[(4-fluorophenyl)methyl]phenyl]cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 58591536
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pentan-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591333
ethyl 3-[1-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]cyclohexyl]benzoate
CID 58591289
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 59733764
N-[(2S,3R)-4-[[1-(3-tert-butylphenyl)-4-hydroxycyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 45486960
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-pyrrolidin-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591457
N-[4-[[5-(3-tert-butylphenyl)-2-(hydroxyamino)-4,6-dihydro-1H-pyrimidin-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11663398

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 162084132) is N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is CCC1CC1(NCC(O)C(Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(-n2cccn2)c1.CCC1CC1(NCC(O)C(Cc1cc(F)cc(F)c1)NC(C)=O)c1cccc(-n2cccn2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is ZCSSYVRHNGJLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H30F2N4O2/c2*1-3-19-15-26(19,20-6-4-7-23(13-20)32-9-5-8-30-32)29-16-25(34)24(31-17(2)33)12-18-10-21(27)14-22(28)11-18/h2*4-11,13-14,19,24-25,29,34H,3,12,15-16H2,1-2H3,(H,31,33).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 937.10 g/mol, XLogP of 6.95, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[[2-ethyl-1-(3-pyrazol-1-ylphenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 162084132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).