1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C21H16ClF3N6O — CID 44548048

IUPAC1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNc1cc(Cl)cnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C21H16ClF3N6O/c22-14-8-16(26)19(28-9-14)13-4-5-31-17(10-27-18(31)7-13)12-2-1-3-15(6-12)30-20(32)29-11-21(23,24)25/h1-10H,11,26H2,(H2,29,30,32)
InChIKeyULEVDGNMHLEDTL-UHFFFAOYSA-N
MW460.85 g/mol
LogP4.98
Rot. Bonds4

About 1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44548048) has the molecular formula C21H16ClF3N6O and a molecular weight of 460.85 g/mol. Its IUPAC name is 1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44548048
Molecular FormulaC21H16ClF3N6O
Molecular Weight460.85 g/mol
Exact Mass460.10
IUPAC Name1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNc1cc(Cl)cnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C21H16ClF3N6O/c22-14-8-16(26)19(28-9-14)13-4-5-31-17(10-27-18(31)7-13)12-2-1-3-15(6-12)30-20(32)29-11-21(23,24)25/h1-10H,11,26H2,(H2,29,30,32)
InChIKeyULEVDGNMHLEDTL-UHFFFAOYSA-N
XLogP4.98
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.85
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44548048) is 1-[3-[7-(3-amino-5-chloro-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-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Nc1cc(Cl)cnc1-c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.
What is the InChIKey of 1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ULEVDGNMHLEDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N6O/c22-14-8-16(26)19(28-9-14)13-4-5-31-17(10-27-18(31)7-13)12-2-1-3-15(6-12)30-20(32)29-11-21(23,24)25/h1-10H,11,26H2,(H2,29,30,32).
What are the key properties of 1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 460.85 g/mol, XLogP of 4.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(3-amino-5-chloro-2-pyridinyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44548048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).