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

C28H23ClFN7O4 — CID 118322969

IUPAC1-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC[C@@H](O)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C28H23ClFN7O4/c29-19-4-1-3-17(24(19)30)14-34-28(41)26-21(38)9-12-36(26)23(39)15-37-20-7-5-16(6-8-22-32-10-2-11-33-22)13-18(20)25(35-37)27(31)40/h1-5,7,10-11,13,21,26,38H,9,12,14-15H2,(H2,31,40)(H,34,41)/t21-,26+/m1/s1
InChIKeyACTWPGPOSSJMSN-RLWLMLJZSA-N
MW575.99 g/mol
LogP1.40
Rot. Bonds6

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

1-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (PubChem CID 118322969) has the molecular formula C28H23ClFN7O4 and a molecular weight of 575.99 g/mol. Its IUPAC name is 1-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
PubChem CID118322969
Molecular FormulaC28H23ClFN7O4
Molecular Weight575.99 g/mol
Exact Mass575.15
IUPAC Name1-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2CC[C@@H](O)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ncccn3)cc12
InChIInChI=1S/C28H23ClFN7O4/c29-19-4-1-3-17(24(19)30)14-34-28(41)26-21(38)9-12-36(26)23(39)15-37-20-7-5-16(6-8-22-32-10-2-11-33-22)13-18(20)25(35-37)27(31)40/h1-5,7,10-11,13,21,26,38H,9,12,14-15H2,(H2,31,40)(H,34,41)/t21-,26+/m1/s1
InChIKeyACTWPGPOSSJMSN-RLWLMLJZSA-N
XLogP1.40
TPSA156.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.99
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide (CID 118322969) is 1-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC[C@@H](O)[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ncccn3)cc12.
What is the InChIKey of 1-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
The InChIKey is ACTWPGPOSSJMSN-RLWLMLJZSA-N. The full InChI is InChI=1S/C28H23ClFN7O4/c29-19-4-1-3-17(24(19)30)14-34-28(41)26-21(38)9-12-36(26)23(39)15-37-20-7-5-16(6-8-22-32-10-2-11-33-22)13-18(20)25(35-37)27(31)40/h1-5,7,10-11,13,21,26,38H,9,12,14-15H2,(H2,31,40)(H,34,41)/t21-,26+/m1/s1.
What are the key properties of 1-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide?
1-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide has a molecular weight of 575.99 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-5-(2-pyrimidin-2-ylethynyl)indazole-3-carboxamide is sourced from PubChem (CID 118322969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).