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

C21H17F3N6O — CID 44547452

IUPAC1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNc1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1
InChIInChI=1S/C21H17F3N6O/c22-21(23,24)12-28-20(31)29-16-3-1-2-14(8-16)18-11-27-19-9-13(5-7-30(18)19)17-10-15(25)4-6-26-17/h1-11H,12H2,(H2,25,26)(H2,28,29,31)
InChIKeyNVDKWZYTSONJAW-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.33
Rot. Bonds4

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

1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44547452) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44547452
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNc1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1
InChIInChI=1S/C21H17F3N6O/c22-21(23,24)12-28-20(31)29-16-3-1-2-14(8-16)18-11-27-19-9-13(5-7-30(18)19)17-10-15(25)4-6-26-17/h1-11H,12H2,(H2,25,26)(H2,28,29,31)
InChIKeyNVDKWZYTSONJAW-UHFFFAOYSA-N
XLogP4.33
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44547452) is 1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Nc1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1.
What is the InChIKey of 1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NVDKWZYTSONJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c22-21(23,24)12-28-20(31)29-16-3-1-2-14(8-16)18-11-27-19-9-13(5-7-30(18)19)17-10-15(25)4-6-26-17/h1-11H,12H2,(H2,25,26)(H2,28,29,31).
What are the key properties of 1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 426.40 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(4-amino-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44547452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).