3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine

C34H33FN4 — CID 170705170

IUPAC3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cc(F)cnc1-c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CCC(N4CCCC4)CC5)cc23)cc1
InChIInChI=1S/C34H33FN4/c1-22-16-29(35)20-36-33(22)25-7-5-24(6-8-25)32-21-38-34-31(32)18-28(19-37-34)27-9-4-23-10-12-30(13-11-26(23)17-27)39-14-2-3-15-39/h4-9,16-21,30H,2-3,10-15H2,1H3,(H,37,38)
InChIKeyURVGNEHHQILKHU-UHFFFAOYSA-N
MW516.66 g/mol
LogP7.75
Rot. Bonds4

About 3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine

3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 170705170) has the molecular formula C34H33FN4 and a molecular weight of 516.66 g/mol. Its IUPAC name is 3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID170705170
Molecular FormulaC34H33FN4
Molecular Weight516.66 g/mol
Exact Mass516.27
IUPAC Name3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cc(F)cnc1-c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CCC(N4CCCC4)CC5)cc23)cc1
InChIInChI=1S/C34H33FN4/c1-22-16-29(35)20-36-33(22)25-7-5-24(6-8-25)32-21-38-34-31(32)18-28(19-37-34)27-9-4-23-10-12-30(13-11-26(23)17-27)39-14-2-3-15-39/h4-9,16-21,30H,2-3,10-15H2,1H3,(H,37,38)
InChIKeyURVGNEHHQILKHU-UHFFFAOYSA-N
XLogP7.75
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine (CID 170705170) is 3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine is Cc1cc(F)cnc1-c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CCC(N4CCCC4)CC5)cc23)cc1.
What is the InChIKey of 3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is URVGNEHHQILKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN4/c1-22-16-29(35)20-36-33(22)25-7-5-24(6-8-25)32-21-38-34-31(32)18-28(19-37-34)27-9-4-23-10-12-30(13-11-26(23)17-27)39-14-2-3-15-39/h4-9,16-21,30H,2-3,10-15H2,1H3,(H,37,38).
What are the key properties of 3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 516.66 g/mol, XLogP of 7.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluoro-3-methyl-2-pyridinyl)phenyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 170705170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).