trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide

C22H24FN5O2 — CID 155555928

IUPACtrans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccn[nH]2)cc1F
InChIInChI=1S/C22H24FN5O2/c1-13-20(12-28(2)27-13)25-22(30)16-6-4-3-5-15(16)21(29)17-8-7-14(11-18(17)23)19-9-10-24-26-19/h7-12,15-16H,3-6H2,1-2H3,(H,24,26)(H,25,30)/t15-,16-/m1/s1
InChIKeyCTRKOYLEBIFWAO-HZPDHXFCSA-N
MW409.47 g/mol
LogP3.89
Rot. Bonds5

About trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide (PubChem CID 155555928) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
PubChem CID155555928
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Nametrans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccn[nH]2)cc1F
InChIInChI=1S/C22H24FN5O2/c1-13-20(12-28(2)27-13)25-22(30)16-6-4-3-5-15(16)21(29)17-8-7-14(11-18(17)23)19-9-10-24-26-19/h7-12,15-16H,3-6H2,1-2H3,(H,24,26)(H,25,30)/t15-,16-/m1/s1
InChIKeyCTRKOYLEBIFWAO-HZPDHXFCSA-N
XLogP3.89
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide (CID 155555928) is trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide is Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2ccn[nH]2)cc1F.
What is the InChIKey of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The InChIKey is CTRKOYLEBIFWAO-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-13-20(12-28(2)27-13)25-22(30)16-6-4-3-5-15(16)21(29)17-8-7-14(11-18(17)23)19-9-10-24-26-19/h7-12,15-16H,3-6H2,1-2H3,(H,24,26)(H,25,30)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide has a molecular weight of 409.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155555928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).