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

C29H24ClF2N7O3 — CID 171608495

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

(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-(pyrimidine-2-carbonyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one (PubChem CID 171608495) has the molecular formula C29H24ClF2N7O3 and a molecular weight of 592.01 g/mol. Its IUPAC name is (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-(pyrimidine-2-carbonyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-(pyrimidine-2-carbonyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
• PubChem CID: 171608495
• Molecular Formula: C29H24ClF2N7O3
• Molecular Weight: 592.01 g/mol
• Exact Mass: 591.16
• IUPAC Name: (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-(pyrimidine-2-carbonyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one
• SMILES: C[C@]1(c2cccc(Cl)c2F)CN(c2ccc(CO)cn2)C(=O)c2cnc(NC3CN(C(=O)c4ncccn4)C3)c(F)c21
• InChI: InChI=1S/C29H24ClF2N7O3/c1-29(19-4-2-5-20(30)23(19)31)15-39(21-7-6-16(14-40)10-35-21)27(41)18-11-36-25(24(32)22(18)29)37-17-12-38(13-17)28(42)26-33-8-3-9-34-26/h2-11,17,40H,12-15H2,1H3,(H,36,37)/t29-/m1/s1
• InChIKey: MTUCYEDXBFNSGM-GDLZYMKVSA-N
• XLogP: 3.59
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.01
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-(pyrimidine-2-carbonyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?

The IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-(pyrimidine-2-carbonyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one (CID 171608495) is (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-(pyrimidine-2-carbonyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one.

What is the SMILES notation for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-(pyrimidine-2-carbonyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?

The canonical SMILES for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-(pyrimidine-2-carbonyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one is C[C@]1(c2cccc(Cl)c2F)CN(c2ccc(CO)cn2)C(=O)c2cnc(NC3CN(C(=O)c4ncccn4)C3)c(F)c21.

What is the InChIKey of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-(pyrimidine-2-carbonyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?

The InChIKey is MTUCYEDXBFNSGM-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H24ClF2N7O3/c1-29(19-4-2-5-20(30)23(19)31)15-39(21-7-6-16(14-40)10-35-21)27(41)18-11-36-25(24(32)22(18)29)37-17-12-38(13-17)28(42)26-33-8-3-9-34-26/h2-11,17,40H,12-15H2,1H3,(H,36,37)/t29-/m1/s1.

What are the key properties of (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-(pyrimidine-2-carbonyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one?

(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-(pyrimidine-2-carbonyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one has a molecular weight of 592.01 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-2-[5-(hydroxymethyl)-2-pyridinyl]-4-methyl-6-[[1-(pyrimidine-2-carbonyl)azetidin-3-yl]amino]-3H-2,7-naphthyridin-1-one is sourced from PubChem (CID 171608495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).