1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea

C21H16F6N6O — CID 89121309

IUPAC1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C4=NC(C(F)(F)F)C=CN4)ccn23)c1
InChIInChI=1S/C21H16F6N6O/c22-20(23,24)11-30-19(34)31-14-3-1-2-12(8-14)15-10-29-17-9-13(5-7-33(15)17)18-28-6-4-16(32-18)21(25,26)27/h1-10,16H,11H2,(H,28,32)(H2,30,31,34)
InChIKeyFYVOWJJBFUOGAI-UHFFFAOYSA-N
MW482.39 g/mol
LogP4.48
Rot. Bonds4

About 1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea

1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea (PubChem CID 89121309) has the molecular formula C21H16F6N6O and a molecular weight of 482.39 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea
PubChem CID89121309
Molecular FormulaC21H16F6N6O
Molecular Weight482.39 g/mol
Exact Mass482.13
IUPAC Name1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C4=NC(C(F)(F)F)C=CN4)ccn23)c1
InChIInChI=1S/C21H16F6N6O/c22-20(23,24)11-30-19(34)31-14-3-1-2-12(8-14)15-10-29-17-9-13(5-7-33(15)17)18-28-6-4-16(32-18)21(25,26)27/h1-10,16H,11H2,(H,28,32)(H2,30,31,34)
InChIKeyFYVOWJJBFUOGAI-UHFFFAOYSA-N
XLogP4.48
TPSA82.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.39
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea (CID 89121309) is 1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C4=NC(C(F)(F)F)C=CN4)ccn23)c1.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
The InChIKey is FYVOWJJBFUOGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N6O/c22-20(23,24)11-30-19(34)31-14-3-1-2-12(8-14)15-10-29-17-9-13(5-7-33(15)17)18-28-6-4-16(32-18)21(25,26)27/h1-10,16H,11H2,(H,28,32)(H2,30,31,34).
What are the key properties of 1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea?
1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea has a molecular weight of 482.39 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-3-[3-[7-[4-(trifluoromethyl)-1,4-dihydropyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 89121309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).