N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C28H25F3N8O2 — CID 118705792

IUPACN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c2)n1
InChIInChI=1S/C28H25F3N8O2/c1-18(40)16-34-27-33-11-10-23(37-27)38-13-12-32-24(38)15-19-6-5-7-20(14-19)36-26(41)22-17-35-39(25(22)28(29,30)31)21-8-3-2-4-9-21/h2-14,17-18,40H,15-16H2,1H3,(H,36,41)(H,33,34,37)/t18-/m0/s1
InChIKeyCCWXMYBQEURMNA-SFHVURJKSA-N
MW562.56 g/mol
LogP4.50
Rot. Bonds9

About N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 118705792) has the molecular formula C28H25F3N8O2 and a molecular weight of 562.56 g/mol. Its IUPAC name is N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID118705792
Molecular FormulaC28H25F3N8O2
Molecular Weight562.56 g/mol
Exact Mass562.21
IUPAC NameN-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c2)n1
InChIInChI=1S/C28H25F3N8O2/c1-18(40)16-34-27-33-11-10-23(37-27)38-13-12-32-24(38)15-19-6-5-7-20(14-19)36-26(41)22-17-35-39(25(22)28(29,30)31)21-8-3-2-4-9-21/h2-14,17-18,40H,15-16H2,1H3,(H,36,41)(H,33,34,37)/t18-/m0/s1
InChIKeyCCWXMYBQEURMNA-SFHVURJKSA-N
XLogP4.50
TPSA122.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 118705792) is N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)c2)n1.
What is the InChIKey of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CCWXMYBQEURMNA-SFHVURJKSA-N. The full InChI is InChI=1S/C28H25F3N8O2/c1-18(40)16-34-27-33-11-10-23(37-27)38-13-12-32-24(38)15-19-6-5-7-20(14-19)36-26(41)22-17-35-39(25(22)28(29,30)31)21-8-3-2-4-9-21/h2-14,17-18,40H,15-16H2,1H3,(H,36,41)(H,33,34,37)/t18-/m0/s1.
What are the key properties of N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 562.56 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 118705792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).