5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide

C20H27F2N5O2S — CID 139208211

IUPAC5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(CN2CCN(C(=O)c3ccnn3C(F)F)CC2)s1
InChIInChI=1S/C20H27F2N5O2S/c1-14(2)5-7-23-18(28)17-4-3-15(30-17)13-25-9-11-26(12-10-25)19(29)16-6-8-24-27(16)20(21)22/h3-4,6,8,14,20H,5,7,9-13H2,1-2H3,(H,23,28)
InChIKeyMCPKXJDHRRTTNT-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.07
Rot. Bonds8

About 5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide

5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide (PubChem CID 139208211) has the molecular formula C20H27F2N5O2S and a molecular weight of 439.53 g/mol. Its IUPAC name is 5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide
PubChem CID139208211
Molecular FormulaC20H27F2N5O2S
Molecular Weight439.53 g/mol
Exact Mass439.19
IUPAC Name5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide
SMILESCC(C)CCNC(=O)c1ccc(CN2CCN(C(=O)c3ccnn3C(F)F)CC2)s1
InChIInChI=1S/C20H27F2N5O2S/c1-14(2)5-7-23-18(28)17-4-3-15(30-17)13-25-9-11-26(12-10-25)19(29)16-6-8-24-27(16)20(21)22/h3-4,6,8,14,20H,5,7,9-13H2,1-2H3,(H,23,28)
InChIKeyMCPKXJDHRRTTNT-UHFFFAOYSA-N
XLogP3.07
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-1-(5-((2-aminopropanamido)methyl)thiophen-2-yl)-N-benzyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25218479
Pyrazole scaffold, 7g
CID 25218482
N-Cyclohexyl-2-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(4-fluoro-phenyl)-(2-thiophen-2-yl-acetyl)-amino]-acetamide
CID 3191222
5-methyl-N-(3-{N-[(1-methyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)-2-thiophenecarboxamide
CID 7308643
5-(1-(2-(3,5-difluorophenylamino)-2-oxoethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 44418178
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)thiophen-3-yl]pyrazole-3-carboxamide
CID 129226880
US9776991, Example 52
CID 118112734
1-methyl-N-((thiophen-2-yl)methyl)-1H-pyrazole-5-carboxamide
CID 1236012
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
CID 145967573
N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride
CID 155518023
5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
CID 155532647
5-(4-ethyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
CID 155556173

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide?
The IUPAC name of 5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide (CID 139208211) is 5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide is CC(C)CCNC(=O)c1ccc(CN2CCN(C(=O)c3ccnn3C(F)F)CC2)s1.
What is the InChIKey of 5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide?
The InChIKey is MCPKXJDHRRTTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O2S/c1-14(2)5-7-23-18(28)17-4-3-15(30-17)13-25-9-11-26(12-10-25)19(29)16-6-8-24-27(16)20(21)22/h3-4,6,8,14,20H,5,7,9-13H2,1-2H3,(H,23,28).
What are the key properties of 5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide?
5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(difluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl]methyl]-N-(3-methylbutyl)thiophene-2-carboxamide is sourced from PubChem (CID 139208211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).