N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

C28H24FN7S — CID 145251196

About N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine

N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 145251196) has the molecular formula C28H24FN7S and a molecular weight of 509.61 g/mol. Its IUPAC name is N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145251196
• Molecular Formula: C28H24FN7S
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.18
• IUPAC Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)nccc5[nH]4)c3n2)c1)C(C)(C)C
• InChI: InChI=1S/C28H24FN7S/c1-15(28(2,3)4)32-17-11-16(13-30-14-17)19-5-6-21-26(34-19)27(36-35-21)22-12-18-20(33-22)9-10-31-25(18)23-7-8-24(29)37-23/h5-14,32-33H,1H2,2-4H3,(H,35,36)
• InChIKey: SQBXFWGDCYHJSC-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (CID 145251196) is N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)nccc5[nH]4)c3n2)c1)C(C)(C)C.

What is the InChIKey of N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The InChIKey is SQBXFWGDCYHJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7S/c1-15(28(2,3)4)32-17-11-16(13-30-14-17)19-5-6-21-26(34-19)27(36-35-21)22-12-18-20(33-22)9-10-31-25(18)23-7-8-24(29)37-23/h5-14,32-33H,1H2,2-4H3,(H,35,36).

What are the key properties of N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 509.61 g/mol, XLogP of 7.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145251196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).