N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide

C24H29FN6O2 — CID 45170054

IUPACN-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide
SMILESCOc1ccc(F)c(CN2CCc3nnc(C(NC(=O)c4ccccn4)C(C)C)n3CC2)c1
InChIInChI=1S/C24H29FN6O2/c1-16(2)22(27-24(32)20-6-4-5-10-26-20)23-29-28-21-9-11-30(12-13-31(21)23)15-17-14-18(33-3)7-8-19(17)25/h4-8,10,14,16,22H,9,11-13,15H2,1-3H3,(H,27,32)
InChIKeyKKKFGUXUXBLWBH-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.01
Rot. Bonds7

About N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide

N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide (PubChem CID 45170054) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide
PubChem CID45170054
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC NameN-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide
SMILESCOc1ccc(F)c(CN2CCc3nnc(C(NC(=O)c4ccccn4)C(C)C)n3CC2)c1
InChIInChI=1S/C24H29FN6O2/c1-16(2)22(27-24(32)20-6-4-5-10-26-20)23-29-28-21-9-11-30(12-13-31(21)23)15-17-14-18(33-3)7-8-19(17)25/h4-8,10,14,16,22H,9,11-13,15H2,1-3H3,(H,27,32)
InChIKeyKKKFGUXUXBLWBH-UHFFFAOYSA-N
XLogP3.01
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide
CID 45188606
N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45212831
N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 45199624
N-[2-methyl-1-[7-[[3-(2-methylphenyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 45172695
N-[1-[7-[2-(3-fluorophenyl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide
CID 45188826
N-[1-[7-[(2-hydroxy-4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 45167010
N-[(1S)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 42451719
N-[(1R)-1-[7-[(2-hydroxy-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]methanesulfonamide
CID 42451721
N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
CID 29257388
N-[(1R)-2-methyl-1-[7-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 42341245
N-[(1R)-1-[7-[(3,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]furan-3-carboxamide
CID 42359186
N-[2-methyl-1-[7-(oxolane-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 45166451

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide (CID 45170054) is N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide is COc1ccc(F)c(CN2CCc3nnc(C(NC(=O)c4ccccn4)C(C)C)n3CC2)c1.
What is the InChIKey of N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide?
The InChIKey is KKKFGUXUXBLWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-16(2)22(27-24(32)20-6-4-5-10-26-20)23-29-28-21-9-11-30(12-13-31(21)23)15-17-14-18(33-3)7-8-19(17)25/h4-8,10,14,16,22H,9,11-13,15H2,1-3H3,(H,27,32).
What are the key properties of N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide?
N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(2-fluoro-5-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]pyridine-2-carboxamide is sourced from PubChem (CID 45170054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).