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

C30H40F2N4O — CID 59599202

IUPAC(2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
SMILESCn1cc(N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2(c3cccc(C(C)(C)C)c3)CCCCC2)cn1
InChIInChI=1S/C30H40F2N4O/c1-29(2,3)22-9-8-10-23(16-22)30(11-6-5-7-12-30)33-19-28(37)27(35-26-18-34-36(4)20-26)15-21-13-24(31)17-25(32)14-21/h8-10,13-14,16-18,20,27-28,33,35,37H,5-7,11-12,15,19H2,1-4H3/t27-,28+/m0/s1
InChIKeyQDMRVKICWZBWPX-WUFINQPMSA-N
MW510.67 g/mol
LogP5.83
Rot. Bonds9

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

(2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol (PubChem CID 59599202) has the molecular formula C30H40F2N4O and a molecular weight of 510.67 g/mol. Its IUPAC name is (2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
PubChem CID59599202
Molecular FormulaC30H40F2N4O
Molecular Weight510.67 g/mol
Exact Mass510.32
IUPAC Name(2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol
SMILESCn1cc(N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2(c3cccc(C(C)(C)C)c3)CCCCC2)cn1
InChIInChI=1S/C30H40F2N4O/c1-29(2,3)22-9-8-10-23(16-22)30(11-6-5-7-12-30)33-19-28(37)27(35-26-18-34-36(4)20-26)15-21-13-24(31)17-25(32)14-21/h8-10,13-14,16-18,20,27-28,33,35,37H,5-7,11-12,15,19H2,1-4H3/t27-,28+/m0/s1
InChIKeyQDMRVKICWZBWPX-WUFINQPMSA-N
XLogP5.83
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
The IUPAC name of (2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol (CID 59599202) is (2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol.
What is the SMILES notation for (2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
The canonical SMILES for (2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol is Cn1cc(N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2(c3cccc(C(C)(C)C)c3)CCCCC2)cn1.
What is the InChIKey of (2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
The InChIKey is QDMRVKICWZBWPX-WUFINQPMSA-N. The full InChI is InChI=1S/C30H40F2N4O/c1-29(2,3)22-9-8-10-23(16-22)30(11-6-5-7-12-30)33-19-28(37)27(35-26-18-34-36(4)20-26)15-21-13-24(31)17-25(32)14-21/h8-10,13-14,16-18,20,27-28,33,35,37H,5-7,11-12,15,19H2,1-4H3/t27-,28+/m0/s1.
What are the key properties of (2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol?
(2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol has a molecular weight of 510.67 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[[1-(3-tert-butylphenyl)cyclohexyl]amino]-4-(3,5-difluorophenyl)-3-[(1-methylpyrazol-4-yl)amino]butan-2-ol is sourced from PubChem (CID 59599202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).