[2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol

C28H21F4N7O — CID 58824583

IUPAC[2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol
SMILESCn1c(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CO)ccn34)n2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C28H21F4N7O/c1-38-22-7-4-18(28(30,31)32)13-21(22)35-24(38)14-34-27-33-10-8-20(36-27)26-25(17-2-5-19(29)6-3-17)37-23-12-16(15-40)9-11-39(23)26/h2-13,40H,14-15H2,1H3,(H,33,34,36)
InChIKeyPGXXCVUKJSDQGT-UHFFFAOYSA-N
MW547.52 g/mol
LogP5.61
Rot. Bonds6

About [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol

[2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol (PubChem CID 58824583) has the molecular formula C28H21F4N7O and a molecular weight of 547.52 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol
PubChem CID58824583
Molecular FormulaC28H21F4N7O
Molecular Weight547.52 g/mol
Exact Mass547.17
IUPAC Name[2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol
SMILESCn1c(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CO)ccn34)n2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C28H21F4N7O/c1-38-22-7-4-18(28(30,31)32)13-21(22)35-24(38)14-34-27-33-10-8-20(36-27)26-25(17-2-5-19(29)6-3-17)37-23-12-16(15-40)9-11-39(23)26/h2-13,40H,14-15H2,1H3,(H,33,34,36)
InChIKeyPGXXCVUKJSDQGT-UHFFFAOYSA-N
XLogP5.61
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol?
The IUPAC name of [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol (CID 58824583) is [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol.
What is the SMILES notation for [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol?
The canonical SMILES for [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol is Cn1c(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4cc(CO)ccn34)n2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol?
The InChIKey is PGXXCVUKJSDQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N7O/c1-38-22-7-4-18(28(30,31)32)13-21(22)35-24(38)14-34-27-33-10-8-20(36-27)26-25(17-2-5-19(29)6-3-17)37-23-12-16(15-40)9-11-39(23)26/h2-13,40H,14-15H2,1H3,(H,33,34,36).
What are the key properties of [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol?
[2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol has a molecular weight of 547.52 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-3-[2-[[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol is sourced from PubChem (CID 58824583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).