N-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

C26H30ClF2N5O4 — CID 118135934

IUPACN-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(CC(C)(C)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(NCC(F)F)nc21
InChIInChI=1S/C26H30ClF2N5O4/c1-26(2,15-35)14-33(3)22(36)13-34-23-17(6-9-21(32-23)30-12-20(28)29)10-19(25(34)38)24(37)31-11-16-4-7-18(27)8-5-16/h4-10,20,35H,11-15H2,1-3H3,(H,30,32)(H,31,37)
InChIKeyJBWGYWDRUFACPC-UHFFFAOYSA-N
MW550.01 g/mol
LogP3.13
Rot. Bonds11

About N-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide

N-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 118135934) has the molecular formula C26H30ClF2N5O4 and a molecular weight of 550.01 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID118135934
Molecular FormulaC26H30ClF2N5O4
Molecular Weight550.01 g/mol
Exact Mass549.20
IUPAC NameN-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(CC(C)(C)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(NCC(F)F)nc21
InChIInChI=1S/C26H30ClF2N5O4/c1-26(2,15-35)14-33(3)22(36)13-34-23-17(6-9-21(32-23)30-12-20(28)29)10-19(25(34)38)24(37)31-11-16-4-7-18(27)8-5-16/h4-10,20,35H,11-15H2,1-3H3,(H,30,32)(H,31,37)
InChIKeyJBWGYWDRUFACPC-UHFFFAOYSA-N
XLogP3.13
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.01
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide (CID 118135934) is N-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is CN(CC(C)(C)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2ccc(NCC(F)F)nc21.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is JBWGYWDRUFACPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2N5O4/c1-26(2,15-35)14-33(3)22(36)13-34-23-17(6-9-21(32-23)30-12-20(28)29)10-19(25(34)38)24(37)31-11-16-4-7-18(27)8-5-16/h4-10,20,35H,11-15H2,1-3H3,(H,30,32)(H,31,37).
What are the key properties of N-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide?
N-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 550.01 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-7-(2,2-difluoroethylamino)-1-[2-[(3-hydroxy-2,2-dimethylpropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118135934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).