4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide

C23H25FN6O3 — CID 155516065

IUPAC4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(N)=O)c(F)c2)n[nH]1
InChIInChI=1S/C23H25FN6O3/c1-12-9-18(28-27-12)13-7-8-16(17(24)10-13)21(31)14-5-3-4-6-15(14)23(33)26-19-11-30(2)29-20(19)22(25)32/h7-11,14-15H,3-6H2,1-2H3,(H2,25,32)(H,26,33)(H,27,28)/t14-,15-/m1/s1
InChIKeyMGNZSIKQOCJNLD-HUUCEWRRSA-N
MW452.49 g/mol
LogP2.98
Rot. Bonds6

About 4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide

4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide (PubChem CID 155516065) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide
PubChem CID155516065
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(N)=O)c(F)c2)n[nH]1
InChIInChI=1S/C23H25FN6O3/c1-12-9-18(28-27-12)13-7-8-16(17(24)10-13)21(31)14-5-3-4-6-15(14)23(33)26-19-11-30(2)29-20(19)22(25)32/h7-11,14-15H,3-6H2,1-2H3,(H2,25,32)(H,26,33)(H,27,28)/t14-,15-/m1/s1
InChIKeyMGNZSIKQOCJNLD-HUUCEWRRSA-N
XLogP2.98
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide (CID 155516065) is 4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide is Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(N)=O)c(F)c2)n[nH]1.
What is the InChIKey of 4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide?
The InChIKey is MGNZSIKQOCJNLD-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-12-9-18(28-27-12)13-7-8-16(17(24)10-13)21(31)14-5-3-4-6-15(14)23(33)26-19-11-30(2)29-20(19)22(25)32/h7-11,14-15H,3-6H2,1-2H3,(H2,25,32)(H,26,33)(H,27,28)/t14-,15-/m1/s1.
What are the key properties of 4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide?
4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]cyclohexanecarbonyl]amino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155516065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).