2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol

C44H44Cl2F4N8O9 — CID 159220386

IUPAC2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol
SMILESCN(CC(F)(F)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.CNCC(F)(F)CO.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C22H21ClF2N4O4.C18H14ClN3O4.C4H9F2NO/c1-28(12-22(24,25)13-30)18(31)11-29-19-15(3-2-8-26-19)9-17(21(29)33)20(32)27-10-14-4-6-16(23)7-5-14;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;1-7-2-4(5,6)3-8/h2-9,30H,10-13H2,1H3,(H,27,32);1-8H,9-10H2,(H,21,25)(H,23,24);7-8H,2-3H2,1H3
InChIKeyKRPKLCNXGCLWLP-UHFFFAOYSA-N
MW975.78 g/mol
LogP3.96
Rot. Bonds16

About 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol

2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol (PubChem CID 159220386) has the molecular formula C44H44Cl2F4N8O9 and a molecular weight of 975.78 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol
PubChem CID159220386
Molecular FormulaC44H44Cl2F4N8O9
Molecular Weight975.78 g/mol
Exact Mass974.25
IUPAC Name2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol
SMILESCN(CC(F)(F)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.CNCC(F)(F)CO.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
InChIInChI=1S/C22H21ClF2N4O4.C18H14ClN3O4.C4H9F2NO/c1-28(12-22(24,25)13-30)18(31)11-29-19-15(3-2-8-26-19)9-17(21(29)33)20(32)27-10-14-4-6-16(23)7-5-14;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;1-7-2-4(5,6)3-8/h2-9,30H,10-13H2,1H3,(H,27,32);1-8H,9-10H2,(H,21,25)(H,23,24);7-8H,2-3H2,1H3
InChIKeyKRPKLCNXGCLWLP-UHFFFAOYSA-N
XLogP3.96
TPSA238.08 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.78
LogP ≤ 53.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol?
The IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol (CID 159220386) is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol is CN(CC(F)(F)CO)C(=O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.CNCC(F)(F)CO.O=C(O)Cn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol?
The InChIKey is KRPKLCNXGCLWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O4.C18H14ClN3O4.C4H9F2NO/c1-28(12-22(24,25)13-30)18(31)11-29-19-15(3-2-8-26-19)9-17(21(29)33)20(32)27-10-14-4-6-16(23)7-5-14;19-13-5-3-11(4-6-13)9-21-17(25)14-8-12-2-1-7-20-16(12)22(18(14)26)10-15(23)24;1-7-2-4(5,6)3-8/h2-9,30H,10-13H2,1H3,(H,27,32);1-8H,9-10H2,(H,21,25)(H,23,24);7-8H,2-3H2,1H3.
What are the key properties of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol?
2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol has a molecular weight of 975.78 g/mol, XLogP of 3.96, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-2-oxo-1,8-naphthyridin-1-yl]acetic acid;N-[(4-chlorophenyl)methyl]-1-[2-[(2,2-difluoro-3-hydroxypropyl)-methylamino]-2-oxoethyl]-2-oxo-1,8-naphthyridine-3-carboxamide;2,2-difluoro-3-(methylamino)propan-1-ol is sourced from PubChem (CID 159220386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).