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

C29H22ClF3N6O3 — CID 118322928

IUPAC1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ccc(F)cn3)cc12
InChIInChI=1S/C29H22ClF3N6O3/c30-22-3-1-2-17(26(22)33)12-36-29(42)24-11-19(32)14-38(24)25(40)15-39-23-9-5-16(10-21(23)27(37-39)28(34)41)4-7-20-8-6-18(31)13-35-20/h1-3,5-6,8-10,13,19,24H,11-12,14-15H2,(H2,34,41)(H,36,42)/t19-,24+/m1/s1
InChIKeyVPPBRFVDRSOMGI-DVECYGJZSA-N
MW594.98 g/mol
LogP3.12
Rot. Bonds6

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

1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide (PubChem CID 118322928) has the molecular formula C29H22ClF3N6O3 and a molecular weight of 594.98 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide
PubChem CID118322928
Molecular FormulaC29H22ClF3N6O3
Molecular Weight594.98 g/mol
Exact Mass594.14
IUPAC Name1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ccc(F)cn3)cc12
InChIInChI=1S/C29H22ClF3N6O3/c30-22-3-1-2-17(26(22)33)12-36-29(42)24-11-19(32)14-38(24)25(40)15-39-23-9-5-16(10-21(23)27(37-39)28(34)41)4-7-20-8-6-18(31)13-35-20/h1-3,5-6,8-10,13,19,24H,11-12,14-15H2,(H2,34,41)(H,36,42)/t19-,24+/m1/s1
InChIKeyVPPBRFVDRSOMGI-DVECYGJZSA-N
XLogP3.12
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.98
LogP ≤ 53.12
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-(5-fluoro-2-pyridinyl)ethynyl]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-(5-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide (CID 118322928) is 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoro-2-pyridinyl)ethynyl]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-(5-fluoro-2-pyridinyl)ethynyl]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-(5-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(C#Cc3ccc(F)cn3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide?
The InChIKey is VPPBRFVDRSOMGI-DVECYGJZSA-N. The full InChI is InChI=1S/C29H22ClF3N6O3/c30-22-3-1-2-17(26(22)33)12-36-29(42)24-11-19(32)14-38(24)25(40)15-39-23-9-5-16(10-21(23)27(37-39)28(34)41)4-7-20-8-6-18(31)13-35-20/h1-3,5-6,8-10,13,19,24H,11-12,14-15H2,(H2,34,41)(H,36,42)/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-(5-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-[2-(5-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide has a molecular weight of 594.98 g/mol, XLogP of 3.12, 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-(5-fluoro-2-pyridinyl)ethynyl]indazole-3-carboxamide is sourced from PubChem (CID 118322928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).