(2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide

C16H17BrF2N4OS — CID 51390572

IUPAC(2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide
SMILESCCc1c(C)sc(NC(=O)[C@H](C)n2nc(C(F)F)c(Br)c2C)c1C#N
InChIInChI=1S/C16H17BrF2N4OS/c1-5-10-9(4)25-16(11(10)6-20)21-15(24)8(3)23-7(2)12(17)13(22-23)14(18)19/h8,14H,5H2,1-4H3,(H,21,24)/t8-/m0/s1
InChIKeySAPVAXRCAKVPPC-QMMMGPOBSA-N
MW431.31 g/mol
LogP4.90
Rot. Bonds5

About (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide

(2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide (PubChem CID 51390572) has the molecular formula C16H17BrF2N4OS and a molecular weight of 431.31 g/mol. Its IUPAC name is (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide
PubChem CID51390572
Molecular FormulaC16H17BrF2N4OS
Molecular Weight431.31 g/mol
Exact Mass430.03
IUPAC Name(2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide
SMILESCCc1c(C)sc(NC(=O)[C@H](C)n2nc(C(F)F)c(Br)c2C)c1C#N
InChIInChI=1S/C16H17BrF2N4OS/c1-5-10-9(4)25-16(11(10)6-20)21-15(24)8(3)23-7(2)12(17)13(22-23)14(18)19/h8,14H,5H2,1-4H3,(H,21,24)/t8-/m0/s1
InChIKeySAPVAXRCAKVPPC-QMMMGPOBSA-N
XLogP4.90
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1100798
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129725
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129728
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3123026
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 3123025
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 996303
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 2164487
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)acetamide
CID 1512142
N-[(S)-6-tert-butyl-3-cyano-1-thia-4,5,6,7-tetrahydro-2-indenyl][4-bromo-5-methyl-3-(trifluoromethyl)-1-pyrazolyl]acetamide
CID 1741384
4-bromo-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4768750
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 72024173
N-(3-cyano-4,5-dimethyl-2-thienyl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 840140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide?
The IUPAC name of (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide (CID 51390572) is (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide?
The canonical SMILES for (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide is CCc1c(C)sc(NC(=O)[C@H](C)n2nc(C(F)F)c(Br)c2C)c1C#N.
What is the InChIKey of (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide?
The InChIKey is SAPVAXRCAKVPPC-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H17BrF2N4OS/c1-5-10-9(4)25-16(11(10)6-20)21-15(24)8(3)23-7(2)12(17)13(22-23)14(18)19/h8,14H,5H2,1-4H3,(H,21,24)/t8-/m0/s1.
What are the key properties of (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide?
(2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide has a molecular weight of 431.31 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)propanamide is sourced from PubChem (CID 51390572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).