5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide

C44H49FN8O4 — CID 178055478

IUPAC5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide
SMILESCNC(=O)CCC(C=O)N1Cc2c(C#CCCCCCCCn3nc(C)c4cc(F)c(C(=O)Nc5cc6[nH]c(C7CCCN7C)cc6cn5)cc43)cccc2C1=O
InChIInChI=1S/C44H49FN8O4/c1-28-33-22-36(45)34(43(56)49-41-24-37-30(25-47-41)21-38(48-37)39-16-12-19-51(39)3)23-40(33)53(50-28)20-10-8-6-4-5-7-9-13-29-14-11-15-32-35(29)26-52(44(32)57)31(27-54)17-18-42(55)46-2/h11,14-15,21-25,27,31,39,48H,4-8,10,12,16-20,26H2,1-3H3,(H,46,55)(H,47,49,56)
InChIKeyNLNNKRMTOOFNGP-UHFFFAOYSA-N
MW772.93 g/mol
LogP6.82
Rot. Bonds15

About 5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide

5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide (PubChem CID 178055478) has the molecular formula C44H49FN8O4 and a molecular weight of 772.93 g/mol. Its IUPAC name is 5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide
PubChem CID178055478
Molecular FormulaC44H49FN8O4
Molecular Weight772.93 g/mol
Exact Mass772.39
IUPAC Name5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide
SMILESCNC(=O)CCC(C=O)N1Cc2c(C#CCCCCCCCn3nc(C)c4cc(F)c(C(=O)Nc5cc6[nH]c(C7CCCN7C)cc6cn5)cc43)cccc2C1=O
InChIInChI=1S/C44H49FN8O4/c1-28-33-22-36(45)34(43(56)49-41-24-37-30(25-47-41)21-38(48-37)39-16-12-19-51(39)3)23-40(33)53(50-28)20-10-8-6-4-5-7-9-13-29-14-11-15-32-35(29)26-52(44(32)57)31(27-54)17-18-42(55)46-2/h11,14-15,21-25,27,31,39,48H,4-8,10,12,16-20,26H2,1-3H3,(H,46,55)(H,47,49,56)
InChIKeyNLNNKRMTOOFNGP-UHFFFAOYSA-N
XLogP6.82
TPSA145.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide
CID 178055455
2-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-[2-[1-[1-oxo-2-(1-oxopentan-2-yl)-3H-isoindol-4-yl]piperidin-4-yl]ethoxy]benzamide
CID 178055583
6-[4-[3-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynyl]piperazin-1-yl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide
CID 178056057
(2,2,2-trifluoroacetyl) 5-[9-[3-methyl-6-[[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]carbamoyl]indazol-1-yl]non-1-ynyl]pyridine-2-carboxylate
CID 178181227
4-[7-[8-[(3,6-dimethyl-6-bicyclo[3.2.1]octanyl)amino]oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 167279979
1,3-dimethyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-5-carboxamide
CID 176732937
6-fluoro-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide
CID 178055599
1,3-dimethyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-2H-benzotriazole-5-carboxamide
CID 176732936
3-methyl-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]-1,2-benzoxazole-6-carboxamide
CID 176732891
6-[3-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]prop-2-ynoxy]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]pyridine-3-carboxamide
CID 178056004
4-[3-[1-[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]piperidin-4-yl]propyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]-1H-pyrrolo[3,2-c]pyridin-6-yl]benzamide
CID 178055933
N-methyl-4-[7-[4-(methylamino)butanoylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 156882689

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide?
The IUPAC name of 5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide (CID 178055478) is 5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide.
What is the SMILES notation for 5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide?
The canonical SMILES for 5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide is CNC(=O)CCC(C=O)N1Cc2c(C#CCCCCCCCn3nc(C)c4cc(F)c(C(=O)Nc5cc6[nH]c(C7CCCN7C)cc6cn5)cc43)cccc2C1=O.
What is the InChIKey of 5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide?
The InChIKey is NLNNKRMTOOFNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49FN8O4/c1-28-33-22-36(45)34(43(56)49-41-24-37-30(25-47-41)21-38(48-37)39-16-12-19-51(39)3)23-40(33)53(50-28)20-10-8-6-4-5-7-9-13-29-14-11-15-32-35(29)26-52(44(32)57)31(27-54)17-18-42(55)46-2/h11,14-15,21-25,27,31,39,48H,4-8,10,12,16-20,26H2,1-3H3,(H,46,55)(H,47,49,56).
What are the key properties of 5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide?
5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide has a molecular weight of 772.93 g/mol, XLogP of 6.82, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-1-[9-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-4-yl]non-8-ynyl]-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide is sourced from PubChem (CID 178055478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).