(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one

C22H20ClF3N6O — CID 171524263

IUPAC(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one
SMILESCn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CNC4)c3F)C2=O)n1
InChIInChI=1S/C22H20ClF3N6O/c1-22(13-4-3-5-14(23)17(13)25)10-32(20-15(24)9-31(2)30-20)21(33)12-8-28-19(18(26)16(12)22)29-11-6-27-7-11/h3-5,8-9,11,27H,6-7,10H2,1-2H3,(H,28,29)/t22-/m1/s1
InChIKeyVKIAFVJTIVPUGM-JOCHJYFZSA-N
MW476.89 g/mol
LogP3.24
Rot. Bonds4

About (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one

(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one (PubChem CID 171524263) has the molecular formula C22H20ClF3N6O and a molecular weight of 476.89 g/mol. Its IUPAC name is (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one
PubChem CID171524263
Molecular FormulaC22H20ClF3N6O
Molecular Weight476.89 g/mol
Exact Mass476.13
IUPAC Name(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one
SMILESCn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CNC4)c3F)C2=O)n1
InChIInChI=1S/C22H20ClF3N6O/c1-22(13-4-3-5-14(23)17(13)25)10-32(20-15(24)9-31(2)30-20)21(33)12-8-28-19(18(26)16(12)22)29-11-6-27-7-11/h3-5,8-9,11,27H,6-7,10H2,1-2H3,(H,28,29)/t22-/m1/s1
InChIKeyVKIAFVJTIVPUGM-JOCHJYFZSA-N
XLogP3.24
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one?
The IUPAC name of (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one (CID 171524263) is (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one.
What is the SMILES notation for (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one?
The canonical SMILES for (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one is Cn1cc(F)c(N2C[C@](C)(c3cccc(Cl)c3F)c3c(cnc(NC4CNC4)c3F)C2=O)n1.
What is the InChIKey of (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one?
The InChIKey is VKIAFVJTIVPUGM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20ClF3N6O/c1-22(13-4-3-5-14(23)17(13)25)10-32(20-15(24)9-31(2)30-20)21(33)12-8-28-19(18(26)16(12)22)29-11-6-27-7-11/h3-5,8-9,11,27H,6-7,10H2,1-2H3,(H,28,29)/t22-/m1/s1.
What are the key properties of (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one?
(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one has a molecular weight of 476.89 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(4-fluoro-1-methylpyrazol-3-yl)-4-methyl-3H-2,7-naphthyridin-1-one is sourced from PubChem (CID 171524263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).