4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide

C25H22ClF3N4O3 — CID 166175737

IUPAC4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide
SMILESCc1cc(N2CCOCC2)cnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
InChIInChI=1S/C25H22ClF3N4O3/c1-14-8-16(33-4-6-36-7-5-33)13-30-23(14)32-25(35)17-10-18(21(28)11-19(17)26)24(34)31-12-15-2-3-20(27)22(29)9-15/h2-3,8-11,13H,4-7,12H2,1H3,(H,31,34)(H,30,32,35)
InChIKeyGBAXCPGBQNNUHB-UHFFFAOYSA-N
MW518.92 g/mol
LogP4.48
Rot. Bonds6

About 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide

4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide (PubChem CID 166175737) has the molecular formula C25H22ClF3N4O3 and a molecular weight of 518.92 g/mol. Its IUPAC name is 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide
PubChem CID166175737
Molecular FormulaC25H22ClF3N4O3
Molecular Weight518.92 g/mol
Exact Mass518.13
IUPAC Name4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide
SMILESCc1cc(N2CCOCC2)cnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
InChIInChI=1S/C25H22ClF3N4O3/c1-14-8-16(33-4-6-36-7-5-33)13-30-23(14)32-25(35)17-10-18(21(28)11-19(17)26)24(34)31-12-15-2-3-20(27)22(29)9-15/h2-3,8-11,13H,4-7,12H2,1H3,(H,31,34)(H,30,32,35)
InChIKeyGBAXCPGBQNNUHB-UHFFFAOYSA-N
XLogP4.48
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.92
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide?
The IUPAC name of 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide (CID 166175737) is 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide is Cc1cc(N2CCOCC2)cnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl.
What is the InChIKey of 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide?
The InChIKey is GBAXCPGBQNNUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3/c1-14-8-16(33-4-6-36-7-5-33)13-30-23(14)32-25(35)17-10-18(21(28)11-19(17)26)24(34)31-12-15-2-3-20(27)22(29)9-15/h2-3,8-11,13H,4-7,12H2,1H3,(H,31,34)(H,30,32,35).
What are the key properties of 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide?
4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide has a molecular weight of 518.92 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-[(3,4-difluorophenyl)methyl]-6-fluoro-3-N-(3-methyl-5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 166175737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).