4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide

C27H31FN6O4 — CID 137426502

IUPAC4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(NC(=O)C2CCCCC2C(=O)c2ccc(-c3ccnn3C3CCCCO3)cc2F)c(C(N)=O)n1
InChIInChI=1S/C27H31FN6O4/c1-33-15-21(24(32-33)26(29)36)31-27(37)18-7-3-2-6-17(18)25(35)19-10-9-16(14-20(19)28)22-11-12-30-34(22)23-8-4-5-13-38-23/h9-12,14-15,17-18,23H,2-8,13H2,1H3,(H2,29,36)(H,31,37)
InChIKeyUZCBGRQBPWATIG-UHFFFAOYSA-N
MW522.58 g/mol
LogP3.85
Rot. Bonds7

About 4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide

4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide (PubChem CID 137426502) has the molecular formula C27H31FN6O4 and a molecular weight of 522.58 g/mol. Its IUPAC name is 4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide
PubChem CID137426502
Molecular FormulaC27H31FN6O4
Molecular Weight522.58 g/mol
Exact Mass522.24
IUPAC Name4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(NC(=O)C2CCCCC2C(=O)c2ccc(-c3ccnn3C3CCCCO3)cc2F)c(C(N)=O)n1
InChIInChI=1S/C27H31FN6O4/c1-33-15-21(24(32-33)26(29)36)31-27(37)18-7-3-2-6-17(18)25(35)19-10-9-16(14-20(19)28)22-11-12-30-34(22)23-8-4-5-13-38-23/h9-12,14-15,17-18,23H,2-8,13H2,1H3,(H2,29,36)(H,31,37)
InChIKeyUZCBGRQBPWATIG-UHFFFAOYSA-N
XLogP3.85
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide
CID 155516065
1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide
CID 122678096
trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 155555928
trans-(1R,2R)-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide
CID 122678114
1-[2-(methylideneamino)-4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]ethenol
CID 142517012
5-[2-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
CID 131731838
2-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677650
2-(4-bromobenzoyl)-N-(3-cyano-1-methylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 139539326
4-[2-(oxan-2-yl)pyrazol-3-yl]phenol
CID 162677649
4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile
CID 67172757
1-(oxan-2-yl)-6-[2-(oxan-2-yl)pyrazol-3-yl]indazole-4-carboxylic acid
CID 155167536
2-methoxy-5-[2-(oxan-2-yl)pyrazol-3-yl]aniline
CID 154925986

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide (CID 137426502) is 4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide is Cn1cc(NC(=O)C2CCCCC2C(=O)c2ccc(-c3ccnn3C3CCCCO3)cc2F)c(C(N)=O)n1.
What is the InChIKey of 4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide?
The InChIKey is UZCBGRQBPWATIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O4/c1-33-15-21(24(32-33)26(29)36)31-27(37)18-7-3-2-6-17(18)25(35)19-10-9-16(14-20(19)28)22-11-12-30-34(22)23-8-4-5-13-38-23/h9-12,14-15,17-18,23H,2-8,13H2,1H3,(H2,29,36)(H,31,37).
What are the key properties of 4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide?
4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-fluoro-4-[2-(oxan-2-yl)pyrazol-3-yl]benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 137426502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).