1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide

C31H27ClF2N8O3S — CID 126622546

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(Cn3cc(C4CC4)nn3)sc12
InChIInChI=1S/C31H27ClF2N8O3S/c32-21-6-2-1-4-19(21)20-5-3-7-22(27(20)34)36-31(45)25-10-17(33)12-41(25)26(43)15-42-24-11-18(46-29(24)28(38-42)30(35)44)13-40-14-23(37-39-40)16-8-9-16/h1-7,11,14,16-17,25H,8-10,12-13,15H2,(H2,35,44)(H,36,45)/t17-,25+/m1/s1
InChIKeyLBDDTPWOQUQYFV-NSYGIPOTSA-N
MW665.13 g/mol
LogP4.75
Rot. Bonds9

About 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide (PubChem CID 126622546) has the molecular formula C31H27ClF2N8O3S and a molecular weight of 665.13 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide
PubChem CID126622546
Molecular FormulaC31H27ClF2N8O3S
Molecular Weight665.13 g/mol
Exact Mass664.16
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(Cn3cc(C4CC4)nn3)sc12
InChIInChI=1S/C31H27ClF2N8O3S/c32-21-6-2-1-4-19(21)20-5-3-7-22(27(20)34)36-31(45)25-10-17(33)12-41(25)26(43)15-42-24-11-18(46-29(24)28(38-42)30(35)44)13-40-14-23(37-39-40)16-8-9-16/h1-7,11,14,16-17,25H,8-10,12-13,15H2,(H2,35,44)(H,36,45)/t17-,25+/m1/s1
InChIKeyLBDDTPWOQUQYFV-NSYGIPOTSA-N
XLogP4.75
TPSA141.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.13
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide (CID 126622546) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(Cn3cc(C4CC4)nn3)sc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide?
The InChIKey is LBDDTPWOQUQYFV-NSYGIPOTSA-N. The full InChI is InChI=1S/C31H27ClF2N8O3S/c32-21-6-2-1-4-19(21)20-5-3-7-22(27(20)34)36-31(45)25-10-17(33)12-41(25)26(43)15-42-24-11-18(46-29(24)28(38-42)30(35)44)13-40-14-23(37-39-40)16-8-9-16/h1-7,11,14,16-17,25H,8-10,12-13,15H2,(H2,35,44)(H,36,45)/t17-,25+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide has a molecular weight of 665.13 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4-cyclopropyltriazol-1-yl)methyl]thieno[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 126622546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).