N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide

C24H22FN5O2 — CID 131696839

IUPACN-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
SMILESCn1ccc2cc(C(=O)N3CCCn4ncc(C(=O)Nc5cccc(F)c5)c4C3)ccc21
InChIInChI=1S/C24H22FN5O2/c1-28-11-8-16-12-17(6-7-21(16)28)24(32)29-9-3-10-30-22(15-29)20(14-26-30)23(31)27-19-5-2-4-18(25)13-19/h2,4-8,11-14H,3,9-10,15H2,1H3,(H,27,31)
InChIKeyAFYKFVTUJKIUDI-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.81
Rot. Bonds3

About N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide

N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide (PubChem CID 131696839) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
PubChem CID131696839
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC NameN-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
SMILESCn1ccc2cc(C(=O)N3CCCn4ncc(C(=O)Nc5cccc(F)c5)c4C3)ccc21
InChIInChI=1S/C24H22FN5O2/c1-28-11-8-16-12-17(6-7-21(16)28)24(32)29-9-3-10-30-22(15-29)20(14-26-30)23(31)27-19-5-2-4-18(25)13-19/h2,4-8,11-14H,3,9-10,15H2,1H3,(H,27,31)
InChIKeyAFYKFVTUJKIUDI-UHFFFAOYSA-N
XLogP3.81
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-5-[4-(methoxymethyl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131696738
5-(3-acetyl-1H-pyrazole-5-carbonyl)-N-(3-fluorophenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131696756
N-phenyl-5-(1H-pyrazole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131686422
N-(3-fluorophenyl)-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051768
3-(azepane-1-carbonyl)-N-(3-fluorophenyl)benzamide
CID 109056732
N-(4-methoxyphenyl)-5-(4-methylthiophene-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131697416
N-[3-(3-fluoroanilino)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 75520895
N-(3-fluorophenyl)-6-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109094901
1-(3-fluorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 6467171
5-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-N-(4-methoxyphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 131697421
6-[(3S)-1-acetylpiperidin-3-yl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 95825978
5-(6-chloropyridine-2-carbonyl)-N-cyclopentyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide
CID 155871066

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide (CID 131696839) is N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide is Cn1ccc2cc(C(=O)N3CCCn4ncc(C(=O)Nc5cccc(F)c5)c4C3)ccc21.
What is the InChIKey of N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
The InChIKey is AFYKFVTUJKIUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-28-11-8-16-12-17(6-7-21(16)28)24(32)29-9-3-10-30-22(15-29)20(14-26-30)23(31)27-19-5-2-4-18(25)13-19/h2,4-8,11-14H,3,9-10,15H2,1H3,(H,27,31).
What are the key properties of N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide?
N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-(1-methylindole-5-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-3-carboxamide is sourced from PubChem (CID 131696839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).