trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide

C24H25FN6O3 — CID 135306039

IUPACtrans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@H]3CCCC[C@@H]3C(=O)Nc3cnn4c3C(=O)NCC4)c(F)c2)n[nH]1
InChIInChI=1S/C24H25FN6O3/c1-13-10-19(30-29-13)14-6-7-17(18(25)11-14)22(32)15-4-2-3-5-16(15)23(33)28-20-12-27-31-9-8-26-24(34)21(20)31/h6-7,10-12,15-16H,2-5,8-9H2,1H3,(H,26,34)(H,28,33)(H,29,30)/t15-,16-/m0/s1
InChIKeyOOXAWTRIGMKAPR-HOTGVXAUSA-N
MW464.50 g/mol
LogP3.09
Rot. Bonds5

About trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide

trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide (PubChem CID 135306039) has the molecular formula C24H25FN6O3 and a molecular weight of 464.50 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide
PubChem CID135306039
Molecular FormulaC24H25FN6O3
Molecular Weight464.50 g/mol
Exact Mass464.20
IUPAC Nametrans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide
SMILESCc1cc(-c2ccc(C(=O)[C@H]3CCCC[C@@H]3C(=O)Nc3cnn4c3C(=O)NCC4)c(F)c2)n[nH]1
InChIInChI=1S/C24H25FN6O3/c1-13-10-19(30-29-13)14-6-7-17(18(25)11-14)22(32)15-4-2-3-5-16(15)23(33)28-20-12-27-31-9-8-26-24(34)21(20)31/h6-7,10-12,15-16H,2-5,8-9H2,1H3,(H,26,34)(H,28,33)(H,29,30)/t15-,16-/m0/s1
InChIKeyOOXAWTRIGMKAPR-HOTGVXAUSA-N
XLogP3.09
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide (CID 135306039) is trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide is Cc1cc(-c2ccc(C(=O)[C@H]3CCCC[C@@H]3C(=O)Nc3cnn4c3C(=O)NCC4)c(F)c2)n[nH]1.
What is the InChIKey of trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide?
The InChIKey is OOXAWTRIGMKAPR-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H25FN6O3/c1-13-10-19(30-29-13)14-6-7-17(18(25)11-14)22(32)15-4-2-3-5-16(15)23(33)28-20-12-27-31-9-8-26-24(34)21(20)31/h6-7,10-12,15-16H,2-5,8-9H2,1H3,(H,26,34)(H,28,33)(H,29,30)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide?
trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-fluoro-4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 135306039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).