1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-thiophen-3-ylpyrazole-3-carboxamide

C27H22ClF2N5O3S — CID 126618545

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-thiophen-3-ylpyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cc1-c1ccsc1
InChIInChI=1S/C27H22ClF2N5O3S/c28-20-6-2-1-4-17(20)18-5-3-7-21(24(18)30)32-27(38)22-10-16(29)11-35(22)23(36)13-34-12-19(15-8-9-39-14-15)25(33-34)26(31)37/h1-9,12,14,16,22H,10-11,13H2,(H2,31,37)(H,32,38)/t16-,22+/m1/s1
InChIKeyTYQXRZPYVWNMDU-ZHRRBRCNSA-N
MW570.02 g/mol
LogP4.75
Rot. Bonds7

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

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-thiophen-3-ylpyrazole-3-carboxamide (PubChem CID 126618545) has the molecular formula C27H22ClF2N5O3S and a molecular weight of 570.02 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-thiophen-3-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-thiophen-3-ylpyrazole-3-carboxamide
PubChem CID126618545
Molecular FormulaC27H22ClF2N5O3S
Molecular Weight570.02 g/mol
Exact Mass569.11
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-thiophen-3-ylpyrazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cc1-c1ccsc1
InChIInChI=1S/C27H22ClF2N5O3S/c28-20-6-2-1-4-17(20)18-5-3-7-21(24(18)30)32-27(38)22-10-16(29)11-35(22)23(36)13-34-12-19(15-8-9-39-14-15)25(33-34)26(31)37/h1-9,12,14,16,22H,10-11,13H2,(H2,31,37)(H,32,38)/t16-,22+/m1/s1
InChIKeyTYQXRZPYVWNMDU-ZHRRBRCNSA-N
XLogP4.75
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.02
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-thiophen-3-ylpyrazole-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]-4-thiophen-3-ylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-thiophen-3-ylpyrazole-3-carboxamide (CID 126618545) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-thiophen-3-ylpyrazole-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]-4-thiophen-3-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-thiophen-3-ylpyrazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)cc1-c1ccsc1.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-thiophen-3-ylpyrazole-3-carboxamide?
The InChIKey is TYQXRZPYVWNMDU-ZHRRBRCNSA-N. The full InChI is InChI=1S/C27H22ClF2N5O3S/c28-20-6-2-1-4-17(20)18-5-3-7-21(24(18)30)32-27(38)22-10-16(29)11-35(22)23(36)13-34-12-19(15-8-9-39-14-15)25(33-34)26(31)37/h1-9,12,14,16,22H,10-11,13H2,(H2,31,37)(H,32,38)/t16-,22+/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]-4-thiophen-3-ylpyrazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-thiophen-3-ylpyrazole-3-carboxamide has a molecular weight of 570.02 g/mol, XLogP of 4.75, 7 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]-4-thiophen-3-ylpyrazole-3-carboxamide is sourced from PubChem (CID 126618545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).