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

C28H22ClF3N6O3 — CID 52913724

IUPAC5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)c3ccc(-c4cc(Cl)cc(C(F)(F)F)c4)o3)cc2)n1
InChIInChI=1S/C28H22ClF3N6O3/c1-16(39)15-35-27-34-9-8-24(37-27)38-11-10-33-25(38)17-2-4-21(5-3-17)36-26(40)23-7-6-22(41-23)18-12-19(28(30,31)32)14-20(29)13-18/h2-14,16,39H,15H2,1H3,(H,36,40)(H,34,35,37)/t16-/m0/s1
InChIKeyFWBWUDLSOBFIGA-INIZCTEOSA-N
MW582.97 g/mol
LogP6.31
Rot. Bonds8

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

5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide (PubChem CID 52913724) has the molecular formula C28H22ClF3N6O3 and a molecular weight of 582.97 g/mol. Its IUPAC name is 5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide
PubChem CID52913724
Molecular FormulaC28H22ClF3N6O3
Molecular Weight582.97 g/mol
Exact Mass582.14
IUPAC Name5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide
SMILESC[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)c3ccc(-c4cc(Cl)cc(C(F)(F)F)c4)o3)cc2)n1
InChIInChI=1S/C28H22ClF3N6O3/c1-16(39)15-35-27-34-9-8-24(37-27)38-11-10-33-25(38)17-2-4-21(5-3-17)36-26(40)23-7-6-22(41-23)18-12-19(28(30,31)32)14-20(29)13-18/h2-14,16,39H,15H2,1H3,(H,36,40)(H,34,35,37)/t16-/m0/s1
InChIKeyFWBWUDLSOBFIGA-INIZCTEOSA-N
XLogP6.31
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.97
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]phenyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 67110476
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
CID 121472277
4-chloro-N-[3-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazole-2-carbonyl]phenyl]benzamide
CID 118705931
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine
CID 5329427
1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[3-[[1-[2-(2-hydroxypropylamino)pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]urea
CID 121472250
N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]quinoline-2-carboxamide
CID 118705794
(2S)-1-[[4-[2-(3-aminophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol;(2S)-1-[[4-[2-(3-nitrophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 67109643
5-(4-chlorophenyl)-N-(2-methyl-4-pyridinyl)furan-2-carboxamide
CID 24776776
2-(2-fluorophenyl)-N-[3-[[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]methyl]phenyl]acetamide
CID 121472223
N,5-bis(4-chlorophenyl)furan-2-carboxamide
CID 781867
N-(4-chlorophenyl)-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4031207
N-[3,5-bis(trifluoromethyl)phenyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 3966272

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide (CID 52913724) is 5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide is C[C@H](O)CNc1nccc(-n2ccnc2-c2ccc(NC(=O)c3ccc(-c4cc(Cl)cc(C(F)(F)F)c4)o3)cc2)n1.
What is the InChIKey of 5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide?
The InChIKey is FWBWUDLSOBFIGA-INIZCTEOSA-N. The full InChI is InChI=1S/C28H22ClF3N6O3/c1-16(39)15-35-27-34-9-8-24(37-27)38-11-10-33-25(38)17-2-4-21(5-3-17)36-26(40)23-7-6-22(41-23)18-12-19(28(30,31)32)14-20(29)13-18/h2-14,16,39H,15H2,1H3,(H,36,40)(H,34,35,37)/t16-/m0/s1.
What are the key properties of 5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide?
5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide has a molecular weight of 582.97 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(trifluoromethyl)phenyl]-N-[4-[1-[2-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]imidazol-2-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 52913724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).