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

C32H24ClF5N8O3 — CID 118322539

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cnc(C(F)(F)F)nc3)cc12
InChIInChI=1S/C32H24ClF5N8O3/c33-22-6-2-1-4-19(22)20-5-3-7-23(27(20)35)43-30(49)25-10-16(34)14-45(25)26(47)15-46-24-9-8-17(11-21(24)28(44-46)29(39)48)42-18-12-40-31(41-13-18)32(36,37)38/h1-9,11-13,16,25,42H,10,14-15H2,(H2,39,48)(H,43,49)/t16-,25+/m1/s1
InChIKeyXXYOBMWPJFTCBD-CPJLOUKISA-N
MW699.04 g/mol
LogP5.72
Rot. Bonds8

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

1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]indazole-3-carboxamide (PubChem CID 118322539) has the molecular formula C32H24ClF5N8O3 and a molecular weight of 699.04 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-(trifluoromethyl)pyrimidin-5-yl]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-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]indazole-3-carboxamide
PubChem CID118322539
Molecular FormulaC32H24ClF5N8O3
Molecular Weight699.04 g/mol
Exact Mass698.16
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cnc(C(F)(F)F)nc3)cc12
InChIInChI=1S/C32H24ClF5N8O3/c33-22-6-2-1-4-19(22)20-5-3-7-23(27(20)35)43-30(49)25-10-16(34)14-45(25)26(47)15-46-24-9-8-17(11-21(24)28(44-46)29(39)48)42-18-12-40-31(41-13-18)32(36,37)38/h1-9,11-13,16,25,42H,10,14-15H2,(H2,39,48)(H,43,49)/t16-,25+/m1/s1
InChIKeyXXYOBMWPJFTCBD-CPJLOUKISA-N
XLogP5.72
TPSA148.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.04
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[[2-(trifluoromethyl)pyrimidin-5-yl]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-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]indazole-3-carboxamide (CID 118322539) is 1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[[2-(trifluoromethyl)pyrimidin-5-yl]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-[[2-(trifluoromethyl)pyrimidin-5-yl]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-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Nc3cnc(C(F)(F)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-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]indazole-3-carboxamide?
The InChIKey is XXYOBMWPJFTCBD-CPJLOUKISA-N. The full InChI is InChI=1S/C32H24ClF5N8O3/c33-22-6-2-1-4-19(22)20-5-3-7-23(27(20)35)43-30(49)25-10-16(34)14-45(25)26(47)15-46-24-9-8-17(11-21(24)28(44-46)29(39)48)42-18-12-40-31(41-13-18)32(36,37)38/h1-9,11-13,16,25,42H,10,14-15H2,(H2,39,48)(H,43,49)/t16-,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-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[[2-(trifluoromethyl)pyrimidin-5-yl]amino]indazole-3-carboxamide has a molecular weight of 699.04 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-(trifluoromethyl)pyrimidin-5-yl]amino]indazole-3-carboxamide is sourced from PubChem (CID 118322539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).