N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine

C41H44FN7 — CID 145253686

About N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine

N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 145253686) has the molecular formula C41H44FN7 and a molecular weight of 653.85 g/mol. Its IUPAC name is N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• PubChem CID: 145253686
• Molecular Formula: C41H44FN7
• Molecular Weight: 653.85 g/mol
• Exact Mass: 653.36
• IUPAC Name: N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
• SMILES: C=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCCN7CCCC7)c6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C41H44FN7/c1-27(18-28-8-3-2-4-9-28)45-34-22-32(25-43-26-34)30-11-12-38-37(23-30)40(48-47-38)39-24-36-35(13-14-44-41(36)46-39)31-19-29(20-33(42)21-31)10-7-17-49-15-5-6-16-49/h11-14,19-26,28,45H,1-10,15-18H2,(H,44,46)(H,47,48)
• InChIKey: PKVUWGKQHCAVFD-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.85
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The IUPAC name of N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine (CID 145253686) is N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The canonical SMILES for N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is C=C(CC1CCCCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(CCCN7CCCC7)c6)ccnc5[nH]4)c3c2)c1.

What is the InChIKey of N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

The InChIKey is PKVUWGKQHCAVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44FN7/c1-27(18-28-8-3-2-4-9-28)45-34-22-32(25-43-26-34)30-11-12-38-37(23-30)40(48-47-38)39-24-36-35(13-14-44-41(36)46-39)31-19-29(20-33(42)21-31)10-7-17-49-15-5-6-16-49/h11-14,19-26,28,45H,1-10,15-18H2,(H,44,46)(H,47,48).

What are the key properties of N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine?

N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 653.85 g/mol, XLogP of 9.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclohexylprop-1-en-2-yl)-5-[3-[4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 145253686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).