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

C25H36F2N4O2 — CID 52945191

IUPACN-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(C(C)(C)C)c2)CCCCC1
InChIInChI=1S/C25H36F2N4O2/c1-17(32)30-22(12-18-10-20(26)13-21(27)11-18)23(33)15-28-25(8-6-5-7-9-25)19-14-29-31(16-19)24(2,3)4/h10-11,13-14,16,22-23,28,33H,5-9,12,15H2,1-4H3,(H,30,32)/t22-,23+/m0/s1
InChIKeyOBJVREMEVBLLGW-XZOQPEGZSA-N
MW462.59 g/mol
LogP3.77
Rot. Bonds8

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

N-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52945191) has the molecular formula C25H36F2N4O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID52945191
Molecular FormulaC25H36F2N4O2
Molecular Weight462.59 g/mol
Exact Mass462.28
IUPAC NameN-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(C(C)(C)C)c2)CCCCC1
InChIInChI=1S/C25H36F2N4O2/c1-17(32)30-22(12-18-10-20(26)13-21(27)11-18)23(33)15-28-25(8-6-5-7-9-25)19-14-29-31(16-19)24(2,3)4/h10-11,13-14,16,22-23,28,33H,5-9,12,15H2,1-4H3,(H,30,32)/t22-,23+/m0/s1
InChIKeyOBJVREMEVBLLGW-XZOQPEGZSA-N
XLogP3.77
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52945191) is N-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(C(C)(C)C)c2)CCCCC1.
What is the InChIKey of N-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is OBJVREMEVBLLGW-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H36F2N4O2/c1-17(32)30-22(12-18-10-20(26)13-21(27)11-18)23(33)15-28-25(8-6-5-7-9-25)19-14-29-31(16-19)24(2,3)4/h10-11,13-14,16,22-23,28,33H,5-9,12,15H2,1-4H3,(H,30,32)/t22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 462.59 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[1-(1-tert-butylpyrazol-4-yl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52945191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).