1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol

C31H41ClF2N4O — CID 59599373

IUPAC1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESCn1cc(Cl)c(CNC(Cc2cc(F)cc(F)c2)C(O)CNC2(c3cccc(C(C)(C)C)c3)CCCCC2)n1
InChIInChI=1S/C31H41ClF2N4O/c1-30(2,3)22-9-8-10-23(16-22)31(11-6-5-7-12-31)36-19-29(39)27(15-21-13-24(33)17-25(34)14-21)35-18-28-26(32)20-38(4)37-28/h8-10,13-14,16-17,20,27,29,35-36,39H,5-7,11-12,15,18-19H2,1-4H3
InChIKeyABAUWVBORMGMGC-UHFFFAOYSA-N
MW559.15 g/mol
LogP6.16
Rot. Bonds10

About 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol

1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol (PubChem CID 59599373) has the molecular formula C31H41ClF2N4O and a molecular weight of 559.15 g/mol. Its IUPAC name is 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol.

Molecular Properties

Compound Name1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol
PubChem CID59599373
Molecular FormulaC31H41ClF2N4O
Molecular Weight559.15 g/mol
Exact Mass558.29
IUPAC Name1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol
SMILESCn1cc(Cl)c(CNC(Cc2cc(F)cc(F)c2)C(O)CNC2(c3cccc(C(C)(C)C)c3)CCCCC2)n1
InChIInChI=1S/C31H41ClF2N4O/c1-30(2,3)22-9-8-10-23(16-22)31(11-6-5-7-12-31)36-19-29(39)27(15-21-13-24(33)17-25(34)14-21)35-18-28-26(32)20-38(4)37-28/h8-10,13-14,16-17,20,27,29,35-36,39H,5-7,11-12,15,18-19H2,1-4H3
InChIKeyABAUWVBORMGMGC-UHFFFAOYSA-N
XLogP6.16
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.15
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol with MolForge

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Related Compounds

N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 11497577
N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide
CID 11584902
1-[5-(3-tert-butyl-phenyl)-2-methyl-4,5,6,7-tetrahydro-2H-indazol-5-ylamino]-4-(3,5-difluoro-phenyl)-butan-2-ol
CID 11590854
N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11642496
N-[4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11692181
N-[(2S,3R)-4-[[5-(3-tert-butylphenyl)-2-methyl-6,7-dihydro-4H-indazol-5-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]methanesulfonamide
CID 58659059
3-[(1-Benzylpyrazol-4-yl)amino]-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)butan-2-ol
CID 59598985
(2R,3S)-4-(3,5-difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
CID 59599039
4-(3,5-Difluorophenyl)-1-[[1-(3-ethylphenyl)cyclopropyl]amino]-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
CID 59599096
(2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
CID 59599202
1-[[1-(3-Tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)butan-2-ol
CID 59599217
1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-(1H-pyrazol-5-ylmethylamino)butan-2-ol
CID 59599220

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol?
The IUPAC name of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol (CID 59599373) is 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol.
What is the SMILES notation for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol?
The canonical SMILES for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol is Cn1cc(Cl)c(CNC(Cc2cc(F)cc(F)c2)C(O)CNC2(c3cccc(C(C)(C)C)c3)CCCCC2)n1.
What is the InChIKey of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol?
The InChIKey is ABAUWVBORMGMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClF2N4O/c1-30(2,3)22-9-8-10-23(16-22)31(11-6-5-7-12-31)36-19-29(39)27(15-21-13-24(33)17-25(34)14-21)35-18-28-26(32)20-38(4)37-28/h8-10,13-14,16-17,20,27,29,35-36,39H,5-7,11-12,15,18-19H2,1-4H3.
What are the key properties of 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol?
1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol has a molecular weight of 559.15 g/mol, XLogP of 6.16, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-3-[(4-chloro-1-methylpyrazol-3-yl)methylamino]-4-(3,5-difluorophenyl)butan-2-ol is sourced from PubChem (CID 59599373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).