1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one

C31H26ClFN4O — CID 157299672

IUPAC1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)c1cccc(-c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)c1
InChIInChI=1S/C31H26ClFN4O/c1-37(2)13-5-9-30(38)21-7-3-6-20(14-21)22-15-23(19-34-18-22)26-17-29(27-16-24(32)10-11-28(27)33)36-31-25(26)8-4-12-35-31/h3-4,6-8,10-12,14-19H,5,9,13H2,1-2H3
InChIKeyBBTHENPBLNPEFS-UHFFFAOYSA-N
MW525.03 g/mol
LogP7.34
Rot. Bonds8

About 1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one

1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one (PubChem CID 157299672) has the molecular formula C31H26ClFN4O and a molecular weight of 525.03 g/mol. Its IUPAC name is 1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one
PubChem CID157299672
Molecular FormulaC31H26ClFN4O
Molecular Weight525.03 g/mol
Exact Mass524.18
IUPAC Name1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)c1cccc(-c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)c1
InChIInChI=1S/C31H26ClFN4O/c1-37(2)13-5-9-30(38)21-7-3-6-20(14-21)22-15-23(19-34-18-22)26-17-29(27-16-24(32)10-11-28(27)33)36-31-25(26)8-4-12-35-31/h3-4,6-8,10-12,14-19H,5,9,13H2,1-2H3
InChIKeyBBTHENPBLNPEFS-UHFFFAOYSA-N
XLogP7.34
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one?
The IUPAC name of 1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one (CID 157299672) is 1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one.
What is the SMILES notation for 1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one?
The canonical SMILES for 1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one is CN(C)CCCC(=O)c1cccc(-c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4ncccc34)c2)c1.
What is the InChIKey of 1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one?
The InChIKey is BBTHENPBLNPEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClFN4O/c1-37(2)13-5-9-30(38)21-7-3-6-20(14-21)22-15-23(19-34-18-22)26-17-29(27-16-24(32)10-11-28(27)33)36-31-25(26)8-4-12-35-31/h3-4,6-8,10-12,14-19H,5,9,13H2,1-2H3.
What are the key properties of 1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one?
1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one has a molecular weight of 525.03 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]phenyl]-4-(dimethylamino)butan-1-one is sourced from PubChem (CID 157299672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).