1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide

C29H23ClF2N6O3 — CID 118322895

IUPAC1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ccccn3)cc12
InChIInChI=1S/C29H23ClF2N6O3/c30-22-6-3-4-18(26(22)32)14-35-29(41)24-13-19(31)15-37(24)25(39)16-38-23-10-8-17(7-9-20-5-1-2-11-34-20)12-21(23)27(36-38)28(33)40/h1-6,8,10-12,19,24H,13-16H2,(H2,33,40)(H,35,41)/t19-,24+/m1/s1
InChIKeyGPGVOXSUARMXLH-DVECYGJZSA-N
MW576.99 g/mol
LogP2.98
Rot. Bonds6

About 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide

1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322895) has the molecular formula C29H23ClF2N6O3 and a molecular weight of 576.99 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide
PubChem CID118322895
Molecular FormulaC29H23ClF2N6O3
Molecular Weight576.99 g/mol
Exact Mass576.15
IUPAC Name1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ccccn3)cc12
InChIInChI=1S/C29H23ClF2N6O3/c30-22-6-3-4-18(26(22)32)14-35-29(41)24-13-19(31)15-37(24)25(39)16-38-23-10-8-17(7-9-20-5-1-2-11-34-20)12-21(23)27(36-38)28(33)40/h1-6,8,10-12,19,24H,13-16H2,(H2,33,40)(H,35,41)/t19-,24+/m1/s1
InChIKeyGPGVOXSUARMXLH-DVECYGJZSA-N
XLogP2.98
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.99
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide (CID 118322895) is 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ccccn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide?
The InChIKey is GPGVOXSUARMXLH-DVECYGJZSA-N. The full InChI is InChI=1S/C29H23ClF2N6O3/c30-22-6-3-4-18(26(22)32)14-35-29(41)24-13-19(31)15-37(24)25(39)16-38-23-10-8-17(7-9-20-5-1-2-11-34-20)12-21(23)27(36-38)28(33)40/h1-6,8,10-12,19,24H,13-16H2,(H2,33,40)(H,35,41)/t19-,24+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 576.99 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyridin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).