1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C25H21F6N7O — CID 86766773

IUPAC1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ncc(C(F)(F)F)c(NC5CCC5)n4)ccn23)c1
InChIInChI=1S/C25H21F6N7O/c26-24(27,28)13-34-23(39)36-17-6-1-3-14(9-17)19-12-32-20-10-15(7-8-38(19)20)21-33-11-18(25(29,30)31)22(37-21)35-16-4-2-5-16/h1,3,6-12,16H,2,4-5,13H2,(H,33,35,37)(H2,34,36,39)
InChIKeyALJCZZWNWNFFOK-UHFFFAOYSA-N
MW549.48 g/mol
LogP6.13
Rot. Bonds6

About 1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 86766773) has the molecular formula C25H21F6N7O and a molecular weight of 549.48 g/mol. Its IUPAC name is 1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID86766773
Molecular FormulaC25H21F6N7O
Molecular Weight549.48 g/mol
Exact Mass549.17
IUPAC Name1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ncc(C(F)(F)F)c(NC5CCC5)n4)ccn23)c1
InChIInChI=1S/C25H21F6N7O/c26-24(27,28)13-34-23(39)36-17-6-1-3-14(9-17)19-12-32-20-10-15(7-8-38(19)20)21-33-11-18(25(29,30)31)22(37-21)35-16-4-2-5-16/h1,3,6-12,16H,2,4-5,13H2,(H,33,35,37)(H2,34,36,39)
InChIKeyALJCZZWNWNFFOK-UHFFFAOYSA-N
XLogP6.13
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 86766773) is 1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ncc(C(F)(F)F)c(NC5CCC5)n4)ccn23)c1.
What is the InChIKey of 1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ALJCZZWNWNFFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N7O/c26-24(27,28)13-34-23(39)36-17-6-1-3-14(9-17)19-12-32-20-10-15(7-8-38(19)20)21-33-11-18(25(29,30)31)22(37-21)35-16-4-2-5-16/h1,3,6-12,16H,2,4-5,13H2,(H,33,35,37)(H2,34,36,39).
What are the key properties of 1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 549.48 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86766773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).