N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine

C35H36FN7S — CID 145253762

About N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine

N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 145253762) has the molecular formula C35H36FN7S and a molecular weight of 605.79 g/mol. Its IUPAC name is N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• PubChem CID: 145253762
• Molecular Formula: C35H36FN7S
• Molecular Weight: 605.79 g/mol
• Exact Mass: 605.27
• IUPAC Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(=C)(=C)C)c6)ccnc5[nH]4)c3c2)c1)C(C)(C)C
• InChI: InChI=1S/C35H36FN7S/c1-21(35(2,3)4)40-27-15-25(19-37-20-27)23-8-9-31-30(16-23)33(43-42-31)32-17-29-28(10-11-38-34(29)41-32)24-12-22(13-26(36)14-24)18-39-44(5,6)7/h8-17,19-20,39-40H,1,5-6,18H2,2-4,7H3,(H,38,41)(H,42,43)
• InChIKey: DEJQZOJFVNQXRX-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 94.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.79
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The IUPAC name of N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (CID 145253762) is N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The canonical SMILES for N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(=C)(=C)C)c6)ccnc5[nH]4)c3c2)c1)C(C)(C)C.

What is the InChIKey of N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The InChIKey is DEJQZOJFVNQXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7S/c1-21(35(2,3)4)40-27-15-25(19-37-20-27)23-8-9-31-30(16-23)33(43-42-31)32-17-29-28(10-11-38-34(29)41-32)24-12-22(13-26(36)14-24)18-39-44(5,6)7/h8-17,19-20,39-40H,1,5-6,18H2,2-4,7H3,(H,38,41)(H,42,43).

What are the key properties of N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 605.79 g/mol, XLogP of 8.25, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 145253762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).