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

C27H23ClF3N5O3 — CID 171524329

IUPAC(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one
SMILESC[C@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)C4(O)CC4)C3)c(F)c21
InChIInChI=1S/C27H23ClF3N5O3/c1-26(16-4-2-5-17(28)20(16)30)13-36(23-18(29)6-3-9-32-23)24(37)15-10-33-22(21(31)19(15)26)34-14-11-35(12-14)25(38)27(39)7-8-27/h2-6,9-10,14,39H,7-8,11-13H2,1H3,(H,33,34)/t26-/m1/s1
InChIKeyKOQBFQAAKRWLEK-AREMUKBSSA-N
MW557.96 g/mol
LogP3.66
Rot. Bonds5

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

(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one (PubChem CID 171524329) has the molecular formula C27H23ClF3N5O3 and a molecular weight of 557.96 g/mol. Its IUPAC name is (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one
PubChem CID171524329
Molecular FormulaC27H23ClF3N5O3
Molecular Weight557.96 g/mol
Exact Mass557.14
IUPAC Name(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one
SMILESC[C@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)C4(O)CC4)C3)c(F)c21
InChIInChI=1S/C27H23ClF3N5O3/c1-26(16-4-2-5-17(28)20(16)30)13-36(23-18(29)6-3-9-32-23)24(37)15-10-33-22(21(31)19(15)26)34-14-11-35(12-14)25(38)27(39)7-8-27/h2-6,9-10,14,39H,7-8,11-13H2,1H3,(H,33,34)/t26-/m1/s1
InChIKeyKOQBFQAAKRWLEK-AREMUKBSSA-N
XLogP3.66
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.96
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one?
The IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one (CID 171524329) is (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one.
What is the SMILES notation for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one?
The canonical SMILES for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one is C[C@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)C4(O)CC4)C3)c(F)c21.
What is the InChIKey of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one?
The InChIKey is KOQBFQAAKRWLEK-AREMUKBSSA-N. The full InChI is InChI=1S/C27H23ClF3N5O3/c1-26(16-4-2-5-17(28)20(16)30)13-36(23-18(29)6-3-9-32-23)24(37)15-10-33-22(21(31)19(15)26)34-14-11-35(12-14)25(38)27(39)7-8-27/h2-6,9-10,14,39H,7-8,11-13H2,1H3,(H,33,34)/t26-/m1/s1.
What are the key properties of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one?
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one has a molecular weight of 557.96 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-(3-fluoro-2-pyridinyl)-6-[[1-(1-hydroxycyclopropanecarbonyl)azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one is sourced from PubChem (CID 171524329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).