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

C26H19ClF5N5O3S — CID 135221662

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)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(C(F)(F)F)sc12
InChIInChI=1S/C26H19ClF5N5O3S/c27-15-6-2-1-4-13(15)14-5-3-7-16(21(14)29)34-25(40)18-8-12(28)10-36(18)20(38)11-37-17-9-19(26(30,31)32)41-23(17)22(35-37)24(33)39/h1-7,9,12,18H,8,10-11H2,(H2,33,39)(H,34,40)/t12-,18+/m1/s1
InChIKeyOSGABWHPMQSUKD-XIKOKIGWSA-N
MW611.98 g/mol
LogP5.25
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)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-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide (PubChem CID 135221662) has the molecular formula C26H19ClF5N5O3S and a molecular weight of 611.98 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)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-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide
PubChem CID135221662
Molecular FormulaC26H19ClF5N5O3S
Molecular Weight611.98 g/mol
Exact Mass611.08
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)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(C(F)(F)F)sc12
InChIInChI=1S/C26H19ClF5N5O3S/c27-15-6-2-1-4-13(15)14-5-3-7-16(21(14)29)34-25(40)18-8-12(28)10-36(18)20(38)11-37-17-9-19(26(30,31)32)41-23(17)22(35-37)24(33)39/h1-7,9,12,18H,8,10-11H2,(H2,33,39)(H,34,40)/t12-,18+/m1/s1
InChIKeyOSGABWHPMQSUKD-XIKOKIGWSA-N
XLogP5.25
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.98
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(trifluoromethyl)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-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide (CID 135221662) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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(C(F)(F)F)sc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide?
The InChIKey is OSGABWHPMQSUKD-XIKOKIGWSA-N. The full InChI is InChI=1S/C26H19ClF5N5O3S/c27-15-6-2-1-4-13(15)14-5-3-7-16(21(14)29)34-25(40)18-8-12(28)10-36(18)20(38)11-37-17-9-19(26(30,31)32)41-23(17)22(35-37)24(33)39/h1-7,9,12,18H,8,10-11H2,(H2,33,39)(H,34,40)/t12-,18+/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-(trifluoromethyl)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-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide has a molecular weight of 611.98 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 135221662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).