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

C22H16F6N6O2 — CID 86766793

IUPAC1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOc1cc(NC(=O)NCC(F)(F)F)cc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn23)c1
InChIInChI=1S/C22H16F6N6O2/c1-36-15-7-13(6-14(9-15)32-20(35)31-11-21(23,24)25)17-10-30-18-8-12(3-5-34(17)18)16-2-4-29-19(33-16)22(26,27)28/h2-10H,11H2,1H3,(H2,31,32,35)
InChIKeyWZCXHBXCIDFPEP-UHFFFAOYSA-N
MW510.40 g/mol
LogP5.17
Rot. Bonds5

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

1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 86766793) has the molecular formula C22H16F6N6O2 and a molecular weight of 510.40 g/mol. Its IUPAC name is 1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID86766793
Molecular FormulaC22H16F6N6O2
Molecular Weight510.40 g/mol
Exact Mass510.12
IUPAC Name1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCOc1cc(NC(=O)NCC(F)(F)F)cc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn23)c1
InChIInChI=1S/C22H16F6N6O2/c1-36-15-7-13(6-14(9-15)32-20(35)31-11-21(23,24)25)17-10-30-18-8-12(3-5-34(17)18)16-2-4-29-19(33-16)22(26,27)28/h2-10H,11H2,1H3,(H2,31,32,35)
InChIKeyWZCXHBXCIDFPEP-UHFFFAOYSA-N
XLogP5.17
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.40
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 86766793) is 1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is COc1cc(NC(=O)NCC(F)(F)F)cc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn23)c1.
What is the InChIKey of 1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WZCXHBXCIDFPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N6O2/c1-36-15-7-13(6-14(9-15)32-20(35)31-11-21(23,24)25)17-10-30-18-8-12(3-5-34(17)18)16-2-4-29-19(33-16)22(26,27)28/h2-10H,11H2,1H3,(H2,31,32,35).
What are the key properties of 1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 510.40 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86766793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).