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

C32H28ClF4N7O4 — CID 118322359

IUPAC1-[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
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCC(F)(F)C3)cc12
InChIInChI=1S/C32H28ClF4N7O4/c33-22-6-2-1-4-19(22)20-5-3-7-23(27(20)35)40-30(47)25-12-17(34)14-43(25)26(45)15-44-24-9-8-18(13-21(24)28(41-44)29(38)46)39-31(48)42-11-10-32(36,37)16-42/h1-9,13,17,25H,10-12,14-16H2,(H2,38,46)(H,39,48)(H,40,47)/t17-,25+/m1/s1
InChIKeyLEWAWQFZEIHFDD-NSYGIPOTSA-N
MW686.07 g/mol
LogP5.05
Rot. Bonds7

About 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

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 (PubChem CID 118322359) has the molecular formula C32H28ClF4N7O4 and a molecular weight of 686.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID118322359
Molecular FormulaC32H28ClF4N7O4
Molecular Weight686.07 g/mol
Exact Mass685.18
IUPAC Name1-[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
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCC(F)(F)C3)cc12
InChIInChI=1S/C32H28ClF4N7O4/c33-22-6-2-1-4-19(22)20-5-3-7-23(27(20)35)40-30(47)25-12-17(34)14-43(25)26(45)15-44-24-9-8-18(13-21(24)28(41-44)29(38)46)39-31(48)42-11-10-32(36,37)16-42/h1-9,13,17,25H,10-12,14-16H2,(H2,38,46)(H,39,48)(H,40,47)/t17-,25+/m1/s1
InChIKeyLEWAWQFZEIHFDD-NSYGIPOTSA-N
XLogP5.05
TPSA142.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.07
LogP ≤ 55.05
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-[(3,3-difluoropyrrolidine-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-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide (CID 118322359) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(NC(=O)N3CCC(F)(F)C3)cc12.
What is the InChIKey of 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?
The InChIKey is LEWAWQFZEIHFDD-NSYGIPOTSA-N. The full InChI is InChI=1S/C32H28ClF4N7O4/c33-22-6-2-1-4-19(22)20-5-3-7-23(27(20)35)40-30(47)25-12-17(34)14-43(25)26(45)15-44-24-9-8-18(13-21(24)28(41-44)29(38)46)39-31(48)42-11-10-32(36,37)16-42/h1-9,13,17,25H,10-12,14-16H2,(H2,38,46)(H,39,48)(H,40,47)/t17-,25+/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-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide?
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 has a molecular weight of 686.07 g/mol, XLogP of 5.05, 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-[(3,3-difluoropyrrolidine-1-carbonyl)amino]indazole-3-carboxamide is sourced from PubChem (CID 118322359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).