4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide

C19H26FN5O2 — CID 75614297

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1F)N1CCN(C(=O)C2NNC3CCCCC32)CC1
InChIInChI=1S/C19H26FN5O2/c20-14-6-2-4-8-16(14)21-19(27)25-11-9-24(10-12-25)18(26)17-13-5-1-3-7-15(13)22-23-17/h2,4,6,8,13,15,17,22-23H,1,3,5,7,9-12H2,(H,21,27)
InChIKeyNMGDSSYQKAPJQU-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.54
Rot. Bonds2

About 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide

4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 75614297) has the molecular formula C19H26FN5O2 and a molecular weight of 375.45 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
PubChem CID75614297
Molecular FormulaC19H26FN5O2
Molecular Weight375.45 g/mol
Exact Mass375.21
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1F)N1CCN(C(=O)C2NNC3CCCCC32)CC1
InChIInChI=1S/C19H26FN5O2/c20-14-6-2-4-8-16(14)21-19(27)25-11-9-24(10-12-25)18(26)17-13-5-1-3-7-15(13)22-23-17/h2,4,6,8,13,15,17,22-23H,1,3,5,7,9-12H2,(H,21,27)
InChIKeyNMGDSSYQKAPJQU-UHFFFAOYSA-N
XLogP1.54
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

(3R)-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 41097666
N-(2-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 62917965
(3R,4S)-N-(2-fluorophenyl)-3,4-dihydroxypyrrolidine-1-carboxamide
CID 79410579
(3R)-1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512627
(2R)-N-(2-fluorophenyl)-2-(thiomorpholine-4-carbonyl)pyrrolidine-1-carboxamide
CID 95769870
4-amino-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 79868065
(4aS,7aS)-N-(2-fluorophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 102680653
(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-(2-fluorophenyl)piperidine-1-carboxamide
CID 51950903
N-(2-fluorophenyl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146012
(2R)-N-(2-fluorophenyl)-2-methylpiperidine-1-carboxamide
CID 40611905
N-(2-fluorophenyl)-3-(3-methylpiperazine-1-carbonyl)piperidine-1-carboxamide;hydrochloride
CID 119577627
2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 86850419

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide (CID 75614297) is 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccccc1F)N1CCN(C(=O)C2NNC3CCCCC32)CC1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is NMGDSSYQKAPJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O2/c20-14-6-2-4-8-16(14)21-19(27)25-11-9-24(10-12-25)18(26)17-13-5-1-3-7-15(13)22-23-17/h2,4,6,8,13,15,17,22-23H,1,3,5,7,9-12H2,(H,21,27).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide?
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carbonyl)-N-(2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 75614297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).