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

C23H29F3N6O — CID 118133062

IUPACN-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
SMILESCc1cc(C)nc(NC(=O)N2CCCCNc3ccc(N4CCCC(C(F)(F)F)C4)nc32)c1
InChIInChI=1S/C23H29F3N6O/c1-15-12-16(2)28-19(13-15)29-22(33)32-11-4-3-9-27-18-7-8-20(30-21(18)32)31-10-5-6-17(14-31)23(24,25)26/h7-8,12-13,17,27H,3-6,9-11,14H2,1-2H3,(H,28,29,33)
InChIKeyHLTMSSWFAOWDCT-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.12
Rot. Bonds2

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

N-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide (PubChem CID 118133062) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
PubChem CID118133062
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
SMILESCc1cc(C)nc(NC(=O)N2CCCCNc3ccc(N4CCCC(C(F)(F)F)C4)nc32)c1
InChIInChI=1S/C23H29F3N6O/c1-15-12-16(2)28-19(13-15)29-22(33)32-11-4-3-9-27-18-7-8-20(30-21(18)32)31-10-5-6-17(14-31)23(24,25)26/h7-8,12-13,17,27H,3-6,9-11,14H2,1-2H3,(H,28,29,33)
InChIKeyHLTMSSWFAOWDCT-UHFFFAOYSA-N
XLogP5.12
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-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-4-yl-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide
CID 118132958
7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-(4-methyl-3H-pyrrol-2-yl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124852
(9R)-N-pyrazin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 130437182
(9R)-N-pyrimidin-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 130437407
(6R)-N-pyridin-2-yl-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 118974556
(9S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[3-(trifluoromethyl)piperidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118974373
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-(5-fluoro-3-pyridinyl)-10-[3-(trifluoromethyl)piperidin-1-yl]-7,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 130436616
(3S,4S)-1-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090007
(6R)-N-(5-methyl-1,3-thiazol-2-yl)-10-[3-(trifluoromethyl)piperidin-1-yl]-2,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-7-carboxamide
CID 118974559
1-ethyl-N-[3-(1,3-oxazol-5-yl)phenyl]-7-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130437323
N-(1-methylpyrazol-3-yl)-7-(3-pyrrolidin-1-ylphenyl)-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124824

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide (CID 118133062) is N-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide is Cc1cc(C)nc(NC(=O)N2CCCCNc3ccc(N4CCCC(C(F)(F)F)C4)nc32)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
The InChIKey is HLTMSSWFAOWDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-15-12-16(2)28-19(13-15)29-22(33)32-11-4-3-9-27-18-7-8-20(30-21(18)32)31-10-5-6-17(14-31)23(24,25)26/h7-8,12-13,17,27H,3-6,9-11,14H2,1-2H3,(H,28,29,33).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide?
N-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-2-[3-(trifluoromethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b][1,4]diazocine-10-carboxamide is sourced from PubChem (CID 118133062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).