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

C33H24ClF2N7O3 — CID 118322953

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridazin-3-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C#Cc3cccnn3)cc12
InChIInChI=1S/C33H24ClF2N7O3/c34-25-8-2-1-6-22(25)23-7-3-9-26(30(23)36)39-33(46)28-16-20(35)17-42(28)29(44)18-43-27-13-11-19(10-12-21-5-4-14-38-40-21)15-24(27)31(41-43)32(37)45/h1-9,11,13-15,20,28H,16-18H2,(H2,37,45)(H,39,46)/t20-,28+/m1/s1
InChIKeyXEPVZCGNLKTGTK-NGOKVRLYSA-N
MW640.05 g/mol
LogP4.36
Rot. Bonds6

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

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridazin-3-ylethynyl)indazole-3-carboxamide (PubChem CID 118322953) has the molecular formula C33H24ClF2N7O3 and a molecular weight of 640.05 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridazin-3-ylethynyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridazin-3-ylethynyl)indazole-3-carboxamide
PubChem CID118322953
Molecular FormulaC33H24ClF2N7O3
Molecular Weight640.05 g/mol
Exact Mass639.16
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridazin-3-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C#Cc3cccnn3)cc12
InChIInChI=1S/C33H24ClF2N7O3/c34-25-8-2-1-6-22(25)23-7-3-9-26(30(23)36)39-33(46)28-16-20(35)17-42(28)29(44)18-43-27-13-11-19(10-12-21-5-4-14-38-40-21)15-24(27)31(41-43)32(37)45/h1-9,11,13-15,20,28H,16-18H2,(H2,37,45)(H,39,46)/t20-,28+/m1/s1
InChIKeyXEPVZCGNLKTGTK-NGOKVRLYSA-N
XLogP4.36
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.05
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-{2-[(2S)-2-{[(3-chloro-2-fluorophenyl)methyl]carbamoyl}pyrrolidin-1-yl]-2-oxoethyl}-1H-indazole-3-carboxamide
CID 165416442
1-[2-[(1R,3S,5R)-3-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009359
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009392
1-[2-[(1R,3S,5R)-3-[[3-(2-chloro-6-fluorophenyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 71009417
1-[2-[(1R,3S,5R)-3-[(3-chloro-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 71009548
US9796741, cmp No. 1
CID 91844719
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide
CID 118322359
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide
CID 118322370
1-(2-((2S,4R)-2-(3-(3-chloropyridin-2-yl)-2-fluorophenylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(3,3-difluoropiperidine-1-carboxamido)-1H-indazole-3-carboxamide
CID 118322373
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(pyrimidin-2-ylmethylcarbamoylamino)indazole-3-carboxamide
CID 118322416
1-(2-((1R,3S,5R)-3-(2'-chloro-2-fluorobiphenyl-3-ylcarbamoyl)-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl)-5-(3,3-difluoropiperidine-1-carboxamido)-1H-indazole-3-carboxamide
CID 118322423
1-(2-((2S,4R)-2-(2'-chloro-2-fluorobiphenyl-3-ylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-5-(3,3-difluoropiperidine-1-carboxamido)-1H-indazole-3-carboxamide
CID 118322436

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-(2-pyridazin-3-ylethynyl)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-(2-pyridazin-3-ylethynyl)indazole-3-carboxamide (CID 118322953) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridazin-3-ylethynyl)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-(2-pyridazin-3-ylethynyl)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-(2-pyridazin-3-ylethynyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(C#Cc3cccnn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridazin-3-ylethynyl)indazole-3-carboxamide?
The InChIKey is XEPVZCGNLKTGTK-NGOKVRLYSA-N. The full InChI is InChI=1S/C33H24ClF2N7O3/c34-25-8-2-1-6-22(25)23-7-3-9-26(30(23)36)39-33(46)28-16-20(35)17-42(28)29(44)18-43-27-13-11-19(10-12-21-5-4-14-38-40-21)15-24(27)31(41-43)32(37)45/h1-9,11,13-15,20,28H,16-18H2,(H2,37,45)(H,39,46)/t20-,28+/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-(2-pyridazin-3-ylethynyl)indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridazin-3-ylethynyl)indazole-3-carboxamide has a molecular weight of 640.05 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-pyridazin-3-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).