(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one

C27H22ClF4N5O2 — CID 171524314

IUPAC(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one
SMILESC[C@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4C[C@@H]4F)C3)c(F)c21
InChIInChI=1S/C27H22ClF4N5O2/c1-27(16-4-2-5-17(28)21(16)31)12-37(24-18(29)6-3-7-33-24)26(39)15-9-34-23(22(32)20(15)27)35-13-10-36(11-13)25(38)14-8-19(14)30/h2-7,9,13-14,19H,8,10-12H2,1H3,(H,34,35)/t14-,19+,27-/m1/s1
InChIKeyNICRNZJDLFICCH-PUNFDTASSA-N
MW559.95 g/mol
LogP4.49
Rot. Bonds5

About (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one

(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one (PubChem CID 171524314) has the molecular formula C27H22ClF4N5O2 and a molecular weight of 559.95 g/mol. Its IUPAC name is (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one
PubChem CID171524314
Molecular FormulaC27H22ClF4N5O2
Molecular Weight559.95 g/mol
Exact Mass559.14
IUPAC Name(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one
SMILESC[C@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4C[C@@H]4F)C3)c(F)c21
InChIInChI=1S/C27H22ClF4N5O2/c1-27(16-4-2-5-17(28)21(16)31)12-37(24-18(29)6-3-7-33-24)26(39)15-9-34-23(22(32)20(15)27)35-13-10-36(11-13)25(38)14-8-19(14)30/h2-7,9,13-14,19H,8,10-12H2,1H3,(H,34,35)/t14-,19+,27-/m1/s1
InChIKeyNICRNZJDLFICCH-PUNFDTASSA-N
XLogP4.49
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.95
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one?
The IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one (CID 171524314) is (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one.
What is the SMILES notation for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one?
The canonical SMILES for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one is C[C@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4C[C@@H]4F)C3)c(F)c21.
What is the InChIKey of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one?
The InChIKey is NICRNZJDLFICCH-PUNFDTASSA-N. The full InChI is InChI=1S/C27H22ClF4N5O2/c1-27(16-4-2-5-17(28)21(16)31)12-37(24-18(29)6-3-7-33-24)26(39)15-9-34-23(22(32)20(15)27)35-13-10-36(11-13)25(38)14-8-19(14)30/h2-7,9,13-14,19H,8,10-12H2,1H3,(H,34,35)/t14-,19+,27-/m1/s1.
What are the key properties of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one?
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one has a molecular weight of 559.95 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one is sourced from PubChem (CID 171524314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).