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

C21H17F4N7O — CID 44548397

IUPAC1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCNc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F
InChIInChI=1S/C21H17F4N7O/c1-26-19-15(22)9-28-18(31-19)13-5-6-32-16(10-27-17(32)8-13)12-3-2-4-14(7-12)30-20(33)29-11-21(23,24)25/h2-10H,11H2,1H3,(H,26,28,31)(H2,29,30,33)
InChIKeyVQPSNAKNXWKIRD-UHFFFAOYSA-N
MW459.41 g/mol
LogP4.32
Rot. Bonds5

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

1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44548397) has the molecular formula C21H17F4N7O and a molecular weight of 459.41 g/mol. Its IUPAC name is 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44548397
Molecular FormulaC21H17F4N7O
Molecular Weight459.41 g/mol
Exact Mass459.14
IUPAC Name1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCNc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F
InChIInChI=1S/C21H17F4N7O/c1-26-19-15(22)9-28-18(31-19)13-5-6-32-16(10-27-17(32)8-13)12-3-2-4-14(7-12)30-20(33)29-11-21(23,24)25/h2-10H,11H2,1H3,(H,26,28,31)(H2,29,30,33)
InChIKeyVQPSNAKNXWKIRD-UHFFFAOYSA-N
XLogP4.32
TPSA96.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44548397) is 1-[3-[7-[5-fluoro-4-(methylamino)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-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CNc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1F.
What is the InChIKey of 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is VQPSNAKNXWKIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O/c1-26-19-15(22)9-28-18(31-19)13-5-6-32-16(10-27-17(32)8-13)12-3-2-4-14(7-12)30-20(33)29-11-21(23,24)25/h2-10H,11H2,1H3,(H,26,28,31)(H2,29,30,33).
What are the key properties of 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 459.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[5-fluoro-4-(methylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44548397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).