1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide

C24H29FN6O — CID 55758931

IUPAC1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide
SMILESCC(C)(C)n1nc(C2CC2)cc1C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C24H29FN6O/c1-24(2,3)31-20(14-18(29-31)15-8-9-15)23(32)26-19-13-16(10-11-17(19)25)22-28-27-21-7-5-4-6-12-30(21)22/h10-11,13-15H,4-9,12H2,1-3H3,(H,26,32)
InChIKeyBXOZADRQBHQZJT-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.89
Rot. Bonds4

About 1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide

1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide (PubChem CID 55758931) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide
PubChem CID55758931
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC Name1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide
SMILESCC(C)(C)n1nc(C2CC2)cc1C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C24H29FN6O/c1-24(2,3)31-20(14-18(29-31)15-8-9-15)23(32)26-19-13-16(10-11-17(19)25)22-28-27-21-7-5-4-6-12-30(21)22/h10-11,13-15H,4-9,12H2,1-3H3,(H,26,32)
InChIKeyBXOZADRQBHQZJT-UHFFFAOYSA-N
XLogP4.89
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(tert-butylsulfamoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 55668367
3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
1-(2,2-dimethylpropanoyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 56573136
5-chloro-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55539401
2-(4-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119841738
5-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]furan-2-carboxamide
CID 55550678
2-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide
CID 119841748
tert-butyl 3-[[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55549549
(2S,4S)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylpiperidine-4-carboxamide;dihydrochloride
CID 120641113
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119841789
3-(4-fluorophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 55608245
3-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111431655

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide?
The IUPAC name of 1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide (CID 55758931) is 1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide is CC(C)(C)n1nc(C2CC2)cc1C(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F.
What is the InChIKey of 1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide?
The InChIKey is BXOZADRQBHQZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-24(2,3)31-20(14-18(29-31)15-8-9-15)23(32)26-19-13-16(10-11-17(19)25)22-28-27-21-7-5-4-6-12-30(21)22/h10-11,13-15H,4-9,12H2,1-3H3,(H,26,32).
What are the key properties of 1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide?
1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-cyclopropyl-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 55758931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).