N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C27H24FN5O2 — CID 55984574

IUPACN-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1NC(=O)c1nn(-c2ccccc2)c2c1CCCCC2)c1ccccn1
InChIInChI=1S/C27H24FN5O2/c28-18-14-15-21(30-26(34)22-12-7-8-16-29-22)23(17-18)31-27(35)25-20-11-5-2-6-13-24(20)33(32-25)19-9-3-1-4-10-19/h1,3-4,7-10,12,14-17H,2,5-6,11,13H2,(H,30,34)(H,31,35)
InChIKeyVNESHOLNFIBGCR-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.18
Rot. Bonds5

About N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 55984574) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID55984574
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC NameN-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(F)cc1NC(=O)c1nn(-c2ccccc2)c2c1CCCCC2)c1ccccn1
InChIInChI=1S/C27H24FN5O2/c28-18-14-15-21(30-26(34)22-12-7-8-16-29-22)23(17-18)31-27(35)25-20-11-5-2-6-13-24(20)33(32-25)19-9-3-1-4-10-19/h1,3-4,7-10,12,14-17H,2,5-6,11,13H2,(H,30,34)(H,31,35)
InChIKeyVNESHOLNFIBGCR-UHFFFAOYSA-N
XLogP5.18
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25490165
N-(4-fluoro-2-methylphenyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24586962
N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26017080
N-(2-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16590366
N-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24608440
1-(4-fluorophenyl)-N-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24592437
N-[2-(methanesulfonamido)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 51122191
N-[4-fluoro-2-[(4-methoxy-1-phenylpyrazole-3-carbonyl)amino]phenyl]pyridine-2-carboxamide
CID 55834776
1-(4-fluorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618882
N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 55984963
N-(2-carbamoylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 134042509
1-phenyl-N'-pyrimidin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbohydrazide
CID 51119740

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 55984574) is N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is O=C(Nc1ccc(F)cc1NC(=O)c1nn(-c2ccccc2)c2c1CCCCC2)c1ccccn1.
What is the InChIKey of N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is VNESHOLNFIBGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c28-18-14-15-21(30-26(34)22-12-7-8-16-29-22)23(17-18)31-27(35)25-20-11-5-2-6-13-24(20)33(32-25)19-9-3-1-4-10-19/h1,3-4,7-10,12,14-17H,2,5-6,11,13H2,(H,30,34)(H,31,35).
What are the key properties of N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-(pyridine-2-carbonylamino)phenyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 55984574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).