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

C29H25ClF5N5O2 — CID 171524300

IUPAC(4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one
SMILESC[C@]1(c2cccc(Cl)c2F)CN(c2cc(F)c(CN)cc2F)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4C[C@@H]4F)C3)c(F)c21
InChIInChI=1S/C29H25ClF5N5O2/c1-29(17-3-2-4-18(30)24(17)34)12-40(22-7-19(31)13(8-36)5-21(22)33)28(42)16-9-37-26(25(35)23(16)29)38-14-10-39(11-14)27(41)15-6-20(15)32/h2-5,7,9,14-15,20H,6,8,10-12,36H2,1H3,(H,37,38)/t15-,20+,29-/m1/s1
InChIKeyXMXNDCDTWNBQLY-AGVFRZGISA-N
MW606.00 g/mol
LogP4.70
Rot. Bonds6

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

(4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one (PubChem CID 171524300) has the molecular formula C29H25ClF5N5O2 and a molecular weight of 606.00 g/mol. Its IUPAC name is (4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name(4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one
PubChem CID171524300
Molecular FormulaC29H25ClF5N5O2
Molecular Weight606.00 g/mol
Exact Mass605.16
IUPAC Name(4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one
SMILESC[C@]1(c2cccc(Cl)c2F)CN(c2cc(F)c(CN)cc2F)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4C[C@@H]4F)C3)c(F)c21
InChIInChI=1S/C29H25ClF5N5O2/c1-29(17-3-2-4-18(30)24(17)34)12-40(22-7-19(31)13(8-36)5-21(22)33)28(42)16-9-37-26(25(35)23(16)29)38-14-10-39(11-14)27(41)15-6-20(15)32/h2-5,7,9,14-15,20H,6,8,10-12,36H2,1H3,(H,37,38)/t15-,20+,29-/m1/s1
InChIKeyXMXNDCDTWNBQLY-AGVFRZGISA-N
XLogP4.70
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.00
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one?
The IUPAC name of (4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one (CID 171524300) is (4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one.
What is the SMILES notation for (4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one?
The canonical SMILES for (4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one is C[C@]1(c2cccc(Cl)c2F)CN(c2cc(F)c(CN)cc2F)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4C[C@@H]4F)C3)c(F)c21.
What is the InChIKey of (4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one?
The InChIKey is XMXNDCDTWNBQLY-AGVFRZGISA-N. The full InChI is InChI=1S/C29H25ClF5N5O2/c1-29(17-3-2-4-18(30)24(17)34)12-40(22-7-19(31)13(8-36)5-21(22)33)28(42)16-9-37-26(25(35)23(16)29)38-14-10-39(11-14)27(41)15-6-20(15)32/h2-5,7,9,14-15,20H,6,8,10-12,36H2,1H3,(H,37,38)/t15-,20+,29-/m1/s1.
What are the key properties of (4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one?
(4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one has a molecular weight of 606.00 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one is sourced from PubChem (CID 171524300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).