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

C24H27FN6O2 — CID 45188826

IUPACN-[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
SMILESCC(C)C(NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C24H27FN6O2/c1-16(2)22(27-24(33)19-8-3-4-10-26-19)23-29-28-20-9-11-30(12-13-31(20)23)21(32)15-17-6-5-7-18(25)14-17/h3-8,10,14,16,22H,9,11-13,15H2,1-2H3,(H,27,33)
InChIKeyCZPCBPROZVENHT-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.57
Rot. Bonds6

About 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

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 (PubChem CID 45188826) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID45188826
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC NameN-[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
SMILESCC(C)C(NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C24H27FN6O2/c1-16(2)22(27-24(33)19-8-3-4-10-26-19)23-29-28-20-9-11-30(12-13-31(20)23)21(32)15-17-6-5-7-18(25)14-17/h3-8,10,14,16,22H,9,11-13,15H2,1-2H3,(H,27,33)
InChIKeyCZPCBPROZVENHT-UHFFFAOYSA-N
XLogP2.57
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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-[(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-[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-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 95155743
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide
CID 95130586
N-[1-[7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45198895
(3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 26353040
2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone
CID 110711471
(2S)-2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propanamide
CID 95587276

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(NC(=O)c1ccccn1)c1nnc2n1CCN(C(=O)Cc1cccc(F)c1)CC2.
What is the InChIKey of 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?
The InChIKey is CZPCBPROZVENHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-16(2)22(27-24(33)19-8-3-4-10-26-19)23-29-28-20-9-11-30(12-13-31(20)23)21(32)15-17-6-5-7-18(25)14-17/h3-8,10,14,16,22H,9,11-13,15H2,1-2H3,(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 450.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45188826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).