1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C26H20ClF4N7O3 — CID 118323677

IUPAC1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N(c2cccc(Cl)c2)C(F)(F)F)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C26H20ClF4N7O3/c27-16-2-1-3-18(9-16)38(26(29,30)31)25(41)21-10-17(28)12-36(21)22(39)13-37-20-5-4-14(15-6-7-33-34-11-15)8-19(20)23(35-37)24(32)40/h1-9,11,17,21H,10,12-13H2,(H2,32,40)/t17-,21+/m1/s1
InChIKeyIREVCDKFEKMMMG-UTKZUKDTSA-N
MW589.94 g/mol
LogP3.74
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 118323677) has the molecular formula C26H20ClF4N7O3 and a molecular weight of 589.94 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
PubChem CID118323677
Molecular FormulaC26H20ClF4N7O3
Molecular Weight589.94 g/mol
Exact Mass589.13
IUPAC Name1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N(c2cccc(Cl)c2)C(F)(F)F)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C26H20ClF4N7O3/c27-16-2-1-3-18(9-16)38(26(29,30)31)25(41)21-10-17(28)12-36(21)22(39)13-37-20-5-4-14(15-6-7-33-34-11-15)8-19(20)23(35-37)24(32)40/h1-9,11,17,21H,10,12-13H2,(H2,32,40)/t17-,21+/m1/s1
InChIKeyIREVCDKFEKMMMG-UTKZUKDTSA-N
XLogP3.74
TPSA127.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.94
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 118323677) is 1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N(c2cccc(Cl)c2)C(F)(F)F)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
The InChIKey is IREVCDKFEKMMMG-UTKZUKDTSA-N. The full InChI is InChI=1S/C26H20ClF4N7O3/c27-16-2-1-3-18(9-16)38(26(29,30)31)25(41)21-10-17(28)12-36(21)22(39)13-37-20-5-4-14(15-6-7-33-34-11-15)8-19(20)23(35-37)24(32)40/h1-9,11,17,21H,10,12-13H2,(H2,32,40)/t17-,21+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 589.94 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(3-chlorophenyl)-(trifluoromethyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 118323677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).