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

C18H14F3N7O — CID 59320990

IUPAC1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cn[nH]n4)ccn23)c1
InChIInChI=1S/C18H14F3N7O/c19-18(20,21)10-23-17(29)25-13-3-1-2-12(6-13)15-9-22-16-7-11(4-5-28(15)16)14-8-24-27-26-14/h1-9H,10H2,(H2,23,25,29)(H,24,26,27)
InChIKeyBFLOWGZJVDKKHT-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.47
Rot. Bonds4

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

1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 59320990) has the molecular formula C18H14F3N7O and a molecular weight of 401.35 g/mol. Its IUPAC name is 1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID59320990
Molecular FormulaC18H14F3N7O
Molecular Weight401.35 g/mol
Exact Mass401.12
IUPAC Name1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cn[nH]n4)ccn23)c1
InChIInChI=1S/C18H14F3N7O/c19-18(20,21)10-23-17(29)25-13-3-1-2-12(6-13)15-9-22-16-7-11(4-5-28(15)16)14-8-24-27-26-14/h1-9H,10H2,(H2,23,25,29)(H,24,26,27)
InChIKeyBFLOWGZJVDKKHT-UHFFFAOYSA-N
XLogP3.47
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 59320990) is 1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4cn[nH]n4)ccn23)c1.
What is the InChIKey of 1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is BFLOWGZJVDKKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O/c19-18(20,21)10-23-17(29)25-13-3-1-2-12(6-13)15-9-22-16-7-11(4-5-28(15)16)14-8-24-27-26-14/h1-9H,10H2,(H2,23,25,29)(H,24,26,27).
What are the key properties of 1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 401.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 59320990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).