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

C25H27ClFN6O2P3 — CID 171524316

IUPAC(4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one
SMILESC[C@]1(c2cccc(Cl)c2F)CN(c2[nH]ncc2P)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4CC4P)C3)c(P)c21
InChIInChI=1S/C25H27ClFN6O2P3/c1-25(14-3-2-4-15(26)19(14)27)10-33(22-17(37)7-29-31-22)24(35)13-6-28-21(20(38)18(13)25)30-11-8-32(9-11)23(34)12-5-16(12)36/h2-4,6-7,11-12,16H,5,8-10,36-38H2,1H3,(H,28,30)(H,29,31)/t12-,16?,25-/m1/s1
InChIKeyYHEFLVWXLKKFQH-TUYGUXJZSA-N
MW590.90 g/mol
LogP2.45
Rot. Bonds5

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

(4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one (PubChem CID 171524316) has the molecular formula C25H27ClFN6O2P3 and a molecular weight of 590.90 g/mol. Its IUPAC name is (4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name(4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one
PubChem CID171524316
Molecular FormulaC25H27ClFN6O2P3
Molecular Weight590.90 g/mol
Exact Mass590.11
IUPAC Name(4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one
SMILESC[C@]1(c2cccc(Cl)c2F)CN(c2[nH]ncc2P)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4CC4P)C3)c(P)c21
InChIInChI=1S/C25H27ClFN6O2P3/c1-25(14-3-2-4-15(26)19(14)27)10-33(22-17(37)7-29-31-22)24(35)13-6-28-21(20(38)18(13)25)30-11-8-32(9-11)23(34)12-5-16(12)36/h2-4,6-7,11-12,16H,5,8-10,36-38H2,1H3,(H,28,30)(H,29,31)/t12-,16?,25-/m1/s1
InChIKeyYHEFLVWXLKKFQH-TUYGUXJZSA-N
XLogP2.45
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.90
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one?
The IUPAC name of (4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one (CID 171524316) is (4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one.
What is the SMILES notation for (4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one?
The canonical SMILES for (4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one is C[C@]1(c2cccc(Cl)c2F)CN(c2[nH]ncc2P)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4CC4P)C3)c(P)c21.
What is the InChIKey of (4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one?
The InChIKey is YHEFLVWXLKKFQH-TUYGUXJZSA-N. The full InChI is InChI=1S/C25H27ClFN6O2P3/c1-25(14-3-2-4-15(26)19(14)27)10-33(22-17(37)7-29-31-22)24(35)13-6-28-21(20(38)18(13)25)30-11-8-32(9-11)23(34)12-5-16(12)36/h2-4,6-7,11-12,16H,5,8-10,36-38H2,1H3,(H,28,30)(H,29,31)/t12-,16?,25-/m1/s1.
What are the key properties of (4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one?
(4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one has a molecular weight of 590.90 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-2-fluorophenyl)-4-methyl-5-phosphanyl-6-[[1-[(1S)-2-phosphanylcyclopropanecarbonyl]azetidin-3-yl]amino]-2-(4-phosphanyl-1H-pyrazol-5-yl)-3H-2,7-naphthyridin-1-one is sourced from PubChem (CID 171524316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).