1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide

C32H24ClF3N6O3 — CID 118323604

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccc(F)nc3)cc12
InChIInChI=1S/C32H24ClF3N6O3/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)36)39-32(45)26-13-19(34)15-41(26)28(43)16-42-25-10-8-17(18-9-11-27(35)38-14-18)12-22(25)30(40-42)31(37)44/h1-12,14,19,26H,13,15-16H2,(H2,37,44)(H,39,45)/t19-,26+/m1/s1
InChIKeyQVKBQYCUNOUPDR-BCHFMIIMSA-N
MW633.03 g/mol
LogP5.37
Rot. Bonds7

About 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide (PubChem CID 118323604) has the molecular formula C32H24ClF3N6O3 and a molecular weight of 633.03 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide
PubChem CID118323604
Molecular FormulaC32H24ClF3N6O3
Molecular Weight633.03 g/mol
Exact Mass632.16
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccc(F)nc3)cc12
InChIInChI=1S/C32H24ClF3N6O3/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)36)39-32(45)26-13-19(34)15-41(26)28(43)16-42-25-10-8-17(18-9-11-27(35)38-14-18)12-22(25)30(40-42)31(37)44/h1-12,14,19,26H,13,15-16H2,(H2,37,44)(H,39,45)/t19-,26+/m1/s1
InChIKeyQVKBQYCUNOUPDR-BCHFMIIMSA-N
XLogP5.37
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.03
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-(6-fluoro-3-pyridinyl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide (CID 118323604) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-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-(6-fluoro-3-pyridinyl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3ccc(F)nc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide?
The InChIKey is QVKBQYCUNOUPDR-BCHFMIIMSA-N. The full InChI is InChI=1S/C32H24ClF3N6O3/c33-23-6-2-1-4-20(23)21-5-3-7-24(29(21)36)39-32(45)26-13-19(34)15-41(26)28(43)16-42-25-10-8-17(18-9-11-27(35)38-14-18)12-22(25)30(40-42)31(37)44/h1-12,14,19,26H,13,15-16H2,(H2,37,44)(H,39,45)/t19-,26+/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-(6-fluoro-3-pyridinyl)indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide has a molecular weight of 633.03 g/mol, XLogP of 5.37, 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]-5-(6-fluoro-3-pyridinyl)indazole-3-carboxamide is sourced from PubChem (CID 118323604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).