N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide

C22H19F4N5O — CID 118124666

IUPACN-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
SMILESO=C(Nc1ccncc1F)N1CCCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C22H19F4N5O/c23-16-13-27-10-8-18(16)30-21(32)31-11-2-1-9-28-19-7-6-17(29-20(19)31)14-4-3-5-15(12-14)22(24,25)26/h3-8,10,12-13,28H,1-2,9,11H2,(H,27,30,32)
InChIKeyADVGKMRWGFPWEX-UHFFFAOYSA-N
MW445.42 g/mol
LogP5.55
Rot. Bonds2

About N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide

N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide (PubChem CID 118124666) has the molecular formula C22H19F4N5O and a molecular weight of 445.42 g/mol. Its IUPAC name is N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
PubChem CID118124666
Molecular FormulaC22H19F4N5O
Molecular Weight445.42 g/mol
Exact Mass445.15
IUPAC NameN-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
SMILESO=C(Nc1ccncc1F)N1CCCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C22H19F4N5O/c23-16-13-27-10-8-18(16)30-21(32)31-11-2-1-9-28-19-7-6-17(29-20(19)31)14-4-3-5-15(12-14)22(24,25)26/h3-8,10,12-13,28H,1-2,9,11H2,(H,27,30,32)
InChIKeyADVGKMRWGFPWEX-UHFFFAOYSA-N
XLogP5.55
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide with MolForge

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Related Compounds

N-pyrimidin-5-yl-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124647
N-(3-phenylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125146
N-(2-tert-butylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124695
N-(3-acetylphenyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125184
N-pyrazin-2-yl-2-[5-(trifluoromethyl)-3-pyridinyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
CID 118125010
N-[3-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118133066
N-(2-bromo-6-methyl-4-pyridinyl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118132992
N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124669
N-[3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]phenyl]-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118125157
N-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-7-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124714
N-(5-fluoro-3-pyridinyl)-7-(3-methylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124828
(9S)-N-(3-fluoro-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 158190852

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
The IUPAC name of N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide (CID 118124666) is N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
The canonical SMILES for N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide is O=C(Nc1ccncc1F)N1CCCCNc2ccc(-c3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
The InChIKey is ADVGKMRWGFPWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O/c23-16-13-27-10-8-18(16)30-21(32)31-11-2-1-9-28-19-7-6-17(29-20(19)31)14-4-3-5-15(12-14)22(24,25)26/h3-8,10,12-13,28H,1-2,9,11H2,(H,27,30,32).
What are the key properties of N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide has a molecular weight of 445.42 g/mol, XLogP of 5.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide is sourced from PubChem (CID 118124666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).