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

C25H20ClF2N5O3S — CID 118323410

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccsc12
InChIInChI=1S/C25H20ClF2N5O3S/c26-16-6-2-1-4-14(16)15-5-3-7-17(21(15)28)30-25(36)19-10-13(27)11-32(19)20(34)12-33-18-8-9-37-23(18)22(31-33)24(29)35/h1-9,13,19H,10-12H2,(H2,29,35)(H,30,36)/t13-,19+/m1/s1
InChIKeyBLVRVQAJWYIKSW-YJYMSZOUSA-N
MW543.98 g/mol
LogP4.23
Rot. Bonds6

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

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide (PubChem CID 118323410) has the molecular formula C25H20ClF2N5O3S and a molecular weight of 543.98 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]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]thieno[3,2-c]pyrazole-3-carboxamide
PubChem CID118323410
Molecular FormulaC25H20ClF2N5O3S
Molecular Weight543.98 g/mol
Exact Mass543.09
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccsc12
InChIInChI=1S/C25H20ClF2N5O3S/c26-16-6-2-1-4-14(16)15-5-3-7-17(21(15)28)30-25(36)19-10-13(27)11-32(19)20(34)12-33-18-8-9-37-23(18)22(31-33)24(29)35/h1-9,13,19H,10-12H2,(H2,29,35)(H,30,36)/t13-,19+/m1/s1
InChIKeyBLVRVQAJWYIKSW-YJYMSZOUSA-N
XLogP4.23
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.98
LogP ≤ 54.23
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]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]thieno[3,2-c]pyrazole-3-carboxamide (CID 118323410) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]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]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]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)c2ccsc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide?
The InChIKey is BLVRVQAJWYIKSW-YJYMSZOUSA-N. The full InChI is InChI=1S/C25H20ClF2N5O3S/c26-16-6-2-1-4-14(16)15-5-3-7-17(21(15)28)30-25(36)19-10-13(27)11-32(19)20(34)12-33-18-8-9-37-23(18)22(31-33)24(29)35/h1-9,13,19H,10-12H2,(H2,29,35)(H,30,36)/t13-,19+/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]thieno[3,2-c]pyrazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyrazole-3-carboxamide has a molecular weight of 543.98 g/mol, XLogP of 4.23, 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]thieno[3,2-c]pyrazole-3-carboxamide is sourced from PubChem (CID 118323410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).