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

C33H30ClF4N7O4 — CID 118322370

IUPAC1-[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
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCC(F)(F)CC3)cc12
InChIInChI=1S/C33H30ClF4N7O4/c34-23-6-2-1-4-20(23)21-5-3-7-24(28(21)36)41-31(48)26-14-18(35)16-44(26)27(46)17-45-25-9-8-19(15-22(25)29(42-45)30(39)47)40-32(49)43-12-10-33(37,38)11-13-43/h1-9,15,18,26H,10-14,16-17H2,(H2,39,47)(H,40,49)(H,41,48)/t18-,26+/m1/s1
InChIKeyOLAZVVHIGIFUPZ-DWXRJYCRSA-N
MW700.09 g/mol
LogP5.44
Rot. Bonds7

About 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

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 (PubChem CID 118322370) has the molecular formula C33H30ClF4N7O4 and a molecular weight of 700.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID118322370
Molecular FormulaC33H30ClF4N7O4
Molecular Weight700.09 g/mol
Exact Mass699.20
IUPAC Name1-[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
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCC(F)(F)CC3)cc12
InChIInChI=1S/C33H30ClF4N7O4/c34-23-6-2-1-4-20(23)21-5-3-7-24(28(21)36)41-31(48)26-14-18(35)16-44(26)27(46)17-45-25-9-8-19(15-22(25)29(42-45)30(39)47)40-32(49)43-12-10-33(37,38)11-13-43/h1-9,15,18,26H,10-14,16-17H2,(H2,39,47)(H,40,49)(H,41,48)/t18-,26+/m1/s1
InChIKeyOLAZVVHIGIFUPZ-DWXRJYCRSA-N
XLogP5.44
TPSA142.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.09
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-[(4,4-difluoropiperidine-1-carbonyl)amino]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-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide (CID 118322370) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCC(F)(F)CC3)cc12.
What is the InChIKey of 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?
The InChIKey is OLAZVVHIGIFUPZ-DWXRJYCRSA-N. The full InChI is InChI=1S/C33H30ClF4N7O4/c34-23-6-2-1-4-20(23)21-5-3-7-24(28(21)36)41-31(48)26-14-18(35)16-44(26)27(46)17-45-25-9-8-19(15-22(25)29(42-45)30(39)47)40-32(49)43-12-10-33(37,38)11-13-43/h1-9,15,18,26H,10-14,16-17H2,(H2,39,47)(H,40,49)(H,41,48)/t18-,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-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide?
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 has a molecular weight of 700.09 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 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-[(4,4-difluoropiperidine-1-carbonyl)amino]indazole-3-carboxamide is sourced from PubChem (CID 118322370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).