3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide

C25H22ClF3N6O2 — CID 171524315

IUPAC3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide
SMILESCNC(=O)N1CC(Nc2ncc3c(c2F)[C@@](C)(c2cccc(Cl)c2F)CN(c2ncccc2F)C3=O)C1
InChIInChI=1S/C25H22ClF3N6O2/c1-25(15-5-3-6-16(26)19(15)28)12-35(22-17(27)7-4-8-31-22)23(36)14-9-32-21(20(29)18(14)25)33-13-10-34(11-13)24(37)30-2/h3-9,13H,10-12H2,1-2H3,(H,30,37)(H,32,33)/t25-/m1/s1
InChIKeyYMOTUNYGWIREHP-RUZDIDTESA-N
MW530.94 g/mol
LogP3.95
Rot. Bonds4

About 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide

3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide (PubChem CID 171524315) has the molecular formula C25H22ClF3N6O2 and a molecular weight of 530.94 g/mol. Its IUPAC name is 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide
PubChem CID171524315
Molecular FormulaC25H22ClF3N6O2
Molecular Weight530.94 g/mol
Exact Mass530.14
IUPAC Name3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide
SMILESCNC(=O)N1CC(Nc2ncc3c(c2F)[C@@](C)(c2cccc(Cl)c2F)CN(c2ncccc2F)C3=O)C1
InChIInChI=1S/C25H22ClF3N6O2/c1-25(15-5-3-6-16(26)19(15)28)12-35(22-17(27)7-4-8-31-22)23(36)14-9-32-21(20(29)18(14)25)33-13-10-34(11-13)24(37)30-2/h3-9,13H,10-12H2,1-2H3,(H,30,37)(H,32,33)/t25-/m1/s1
InChIKeyYMOTUNYGWIREHP-RUZDIDTESA-N
XLogP3.95
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.94
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide?
The IUPAC name of 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide (CID 171524315) is 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide.
What is the SMILES notation for 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide?
The canonical SMILES for 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide is CNC(=O)N1CC(Nc2ncc3c(c2F)[C@@](C)(c2cccc(Cl)c2F)CN(c2ncccc2F)C3=O)C1.
What is the InChIKey of 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide?
The InChIKey is YMOTUNYGWIREHP-RUZDIDTESA-N. The full InChI is InChI=1S/C25H22ClF3N6O2/c1-25(15-5-3-6-16(26)19(15)28)12-35(22-17(27)7-4-8-31-22)23(36)14-9-32-21(20(29)18(14)25)33-13-10-34(11-13)24(37)30-2/h3-9,13H,10-12H2,1-2H3,(H,30,37)(H,32,33)/t25-/m1/s1.
What are the key properties of 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide?
3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide has a molecular weight of 530.94 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide is sourced from PubChem (CID 171524315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).