1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

C33H21ClF5N7O3 — CID 118322973

IUPAC1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)c(F)cc3Cl)c2F)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C33H21ClF5N7O3/c34-22-11-24(38)23(37)10-20(22)19-2-1-3-25(30(19)39)43-33(49)27-9-17(35)14-45(27)29(47)15-46-26-6-4-16(8-21(26)31(44-46)32(40)48)5-7-28-41-12-18(36)13-42-28/h1-4,6,8,10-13,17,27H,9,14-15H2,(H2,40,48)(H,43,49)/t17-,27+/m1/s1
InChIKeySVNXKRKOXYEDSV-CRYYWNKWSA-N
MW694.02 g/mol
LogP4.78
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide

1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (PubChem CID 118322973) has the molecular formula C33H21ClF5N7O3 and a molecular weight of 694.02 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
PubChem CID118322973
Molecular FormulaC33H21ClF5N7O3
Molecular Weight694.02 g/mol
Exact Mass693.13
IUPAC Name1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)c(F)cc3Cl)c2F)c2ccc(C#Cc3ncc(F)cn3)cc12
InChIInChI=1S/C33H21ClF5N7O3/c34-22-11-24(38)23(37)10-20(22)19-2-1-3-25(30(19)39)43-33(49)27-9-17(35)14-45(27)29(47)15-46-26-6-4-16(8-21(26)31(44-46)32(40)48)5-7-28-41-12-18(36)13-42-28/h1-4,6,8,10-13,17,27H,9,14-15H2,(H2,40,48)(H,43,49)/t17-,27+/m1/s1
InChIKeySVNXKRKOXYEDSV-CRYYWNKWSA-N
XLogP4.78
TPSA136.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.02
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide (CID 118322973) is 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3cc(F)c(F)cc3Cl)c2F)c2ccc(C#Cc3ncc(F)cn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
The InChIKey is SVNXKRKOXYEDSV-CRYYWNKWSA-N. The full InChI is InChI=1S/C33H21ClF5N7O3/c34-22-11-24(38)23(37)10-20(22)19-2-1-3-25(30(19)39)43-33(49)27-9-17(35)14-45(27)29(47)15-46-26-6-4-16(8-21(26)31(44-46)32(40)48)5-7-28-41-12-18(36)13-42-28/h1-4,6,8,10-13,17,27H,9,14-15H2,(H2,40,48)(H,43,49)/t17-,27+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[[3-(2-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide has a molecular weight of 694.02 g/mol, XLogP of 4.78, 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-chloro-4,5-difluorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoropyrimidin-2-yl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118322973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).