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

C27H20ClF5N6O4S — CID 126618603

IUPAC1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide
SMILESNC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4sc(C(F)(F)F)cc43)c2F)c1
InChIInChI=1S/C27H20ClF5N6O4S/c28-15-5-4-11(24(34)41)6-14(15)13-2-1-3-16(21(13)30)36-26(43)18-7-12(29)9-38(18)20(40)10-39-17-8-19(27(31,32)33)44-23(17)22(37-39)25(35)42/h1-6,8,12,18H,7,9-10H2,(H2,34,41)(H2,35,42)(H,36,43)/t12-,18+/m1/s1
InChIKeyDDPVJHVCXVWKOA-XIKOKIGWSA-N
MW655.01 g/mol
LogP4.35
Rot. Bonds7

About 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-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-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide (PubChem CID 126618603) has the molecular formula C27H20ClF5N6O4S and a molecular weight of 655.01 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-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-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide
PubChem CID126618603
Molecular FormulaC27H20ClF5N6O4S
Molecular Weight655.01 g/mol
Exact Mass654.09
IUPAC Name1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide
SMILESNC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4sc(C(F)(F)F)cc43)c2F)c1
InChIInChI=1S/C27H20ClF5N6O4S/c28-15-5-4-11(24(34)41)6-14(15)13-2-1-3-16(21(13)30)36-26(43)18-7-12(29)9-38(18)20(40)10-39-17-8-19(27(31,32)33)44-23(17)22(37-39)25(35)42/h1-6,8,12,18H,7,9-10H2,(H2,34,41)(H2,35,42)(H,36,43)/t12-,18+/m1/s1
InChIKeyDDPVJHVCXVWKOA-XIKOKIGWSA-N
XLogP4.35
TPSA153.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.01
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)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-(5-carbamoyl-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-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide (CID 126618603) is 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-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-(5-carbamoyl-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-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide is NC(=O)c1ccc(Cl)c(-c2cccc(NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cn3nc(C(N)=O)c4sc(C(F)(F)F)cc43)c2F)c1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)thieno[3,2-c]pyrazole-3-carboxamide?
The InChIKey is DDPVJHVCXVWKOA-XIKOKIGWSA-N. The full InChI is InChI=1S/C27H20ClF5N6O4S/c28-15-5-4-11(24(34)41)6-14(15)13-2-1-3-16(21(13)30)36-26(43)18-7-12(29)9-38(18)20(40)10-39-17-8-19(27(31,32)33)44-23(17)22(37-39)25(35)42/h1-6,8,12,18H,7,9-10H2,(H2,34,41)(H2,35,42)(H,36,43)/t12-,18+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-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-(5-carbamoyl-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 655.01 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[[3-(5-carbamoyl-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 126618603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).