3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile

C26H23ClF2N5OP — CID 174227553

IUPAC3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
SMILESCc1cc(P(C)(C)=O)ncc1-c1nc2c(NC(C)c3cc(C#N)ccc3F)c(Cl)c(C)nc2cc1F
InChIInChI=1S/C26H23ClF2N5OP/c1-13-8-22(36(4,5)35)31-12-18(13)24-20(29)10-21-25(34-24)26(23(27)15(3)32-21)33-14(2)17-9-16(11-30)6-7-19(17)28/h6-10,12,14H,1-5H3,(H,32,33)
InChIKeyQGZWLJOIJKVARQ-UHFFFAOYSA-N
MW525.93 g/mol
LogP6.53
Rot. Bonds5

About 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile

3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile (PubChem CID 174227553) has the molecular formula C26H23ClF2N5OP and a molecular weight of 525.93 g/mol. Its IUPAC name is 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
PubChem CID174227553
Molecular FormulaC26H23ClF2N5OP
Molecular Weight525.93 g/mol
Exact Mass525.13
IUPAC Name3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
SMILESCc1cc(P(C)(C)=O)ncc1-c1nc2c(NC(C)c3cc(C#N)ccc3F)c(Cl)c(C)nc2cc1F
InChIInChI=1S/C26H23ClF2N5OP/c1-13-8-22(36(4,5)35)31-12-18(13)24-20(29)10-21-25(34-24)26(23(27)15(3)32-21)33-14(2)17-9-16(11-30)6-7-19(17)28/h6-10,12,14H,1-5H3,(H,32,33)
InChIKeyQGZWLJOIJKVARQ-UHFFFAOYSA-N
XLogP6.53
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.93
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile (CID 174227553) is 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile is Cc1cc(P(C)(C)=O)ncc1-c1nc2c(NC(C)c3cc(C#N)ccc3F)c(Cl)c(C)nc2cc1F.
What is the InChIKey of 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
The InChIKey is QGZWLJOIJKVARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N5OP/c1-13-8-22(36(4,5)35)31-12-18(13)24-20(29)10-21-25(34-24)26(23(27)15(3)32-21)33-14(2)17-9-16(11-30)6-7-19(17)28/h6-10,12,14H,1-5H3,(H,32,33).
What are the key properties of 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile has a molecular weight of 525.93 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 174227553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).