5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C32H28F2N10O3 — CID 139292352

IUPAC5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESC=C/N=N/C=C(\C)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1CC(F)CC1C(=O)Nc1cc(F)ccc1-c1nc2ncccc2[nH]1
InChIInChI=1S/C32H28F2N10O3/c1-3-37-38-14-17(2)18-6-9-25-22(11-18)28(29(35)46)42-44(25)16-27(45)43-15-20(34)13-26(43)32(47)40-24-12-19(33)7-8-21(24)30-39-23-5-4-10-36-31(23)41-30/h3-12,14,20,26H,1,13,15-16H2,2H3,(H2,35,46)(H,40,47)(H,36,39,41)/b17-14+,38-37+
InChIKeyFUKYKADVIRGSOP-HNBMEFLISA-N
MW638.64 g/mol
LogP4.75
Rot. Bonds9

About 5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 139292352) has the molecular formula C32H28F2N10O3 and a molecular weight of 638.64 g/mol. Its IUPAC name is 5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID139292352
Molecular FormulaC32H28F2N10O3
Molecular Weight638.64 g/mol
Exact Mass638.23
IUPAC Name5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESC=C/N=N/C=C(\C)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1CC(F)CC1C(=O)Nc1cc(F)ccc1-c1nc2ncccc2[nH]1
InChIInChI=1S/C32H28F2N10O3/c1-3-37-38-14-17(2)18-6-9-25-22(11-18)28(29(35)46)42-44(25)16-27(45)43-15-20(34)13-26(43)32(47)40-24-12-19(33)7-8-21(24)30-39-23-5-4-10-36-31(23)41-30/h3-12,14,20,26H,1,13,15-16H2,2H3,(H2,35,46)(H,40,47)(H,36,39,41)/b17-14+,38-37+
InChIKeyFUKYKADVIRGSOP-HNBMEFLISA-N
XLogP4.75
TPSA176.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.64
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 139292352) is 5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is C=C/N=N/C=C(\C)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1CC(F)CC1C(=O)Nc1cc(F)ccc1-c1nc2ncccc2[nH]1.
What is the InChIKey of 5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is FUKYKADVIRGSOP-HNBMEFLISA-N. The full InChI is InChI=1S/C32H28F2N10O3/c1-3-37-38-14-17(2)18-6-9-25-22(11-18)28(29(35)46)42-44(25)16-27(45)43-15-20(34)13-26(43)32(47)40-24-12-19(33)7-8-21(24)30-39-23-5-4-10-36-31(23)41-30/h3-12,14,20,26H,1,13,15-16H2,2H3,(H2,35,46)(H,40,47)(H,36,39,41)/b17-14+,38-37+.
What are the key properties of 5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 638.64 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-(ethenyldiazenyl)prop-1-en-2-yl]-1-[2-[4-fluoro-2-[[5-fluoro-2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 139292352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).