2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

C30H24FN5 — CID 176519407

IUPAC2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESC=C=C(Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C30H24FN5/c1-2-25(26-17-21-5-3-4-6-22(21)18-33-26)34-27-12-11-24-28(19-13-15-32-16-14-19)29(36-30(24)35-27)20-7-9-23(31)10-8-20/h3-16,26,33H,1,17-18H2,(H2,34,35,36)/t26-/m0/s1
InChIKeySBIXSJDLANTXOZ-SANMLTNESA-N
MW473.56 g/mol
LogP6.23
Rot. Bonds5

About 2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 176519407) has the molecular formula C30H24FN5 and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
PubChem CID176519407
Molecular FormulaC30H24FN5
Molecular Weight473.56 g/mol
Exact Mass473.20
IUPAC Name2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESC=C=C(Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C30H24FN5/c1-2-25(26-17-21-5-3-4-6-22(21)18-33-26)34-27-12-11-24-28(19-13-15-32-16-14-19)29(36-30(24)35-27)20-7-9-23(31)10-8-20/h3-16,26,33H,1,17-18H2,(H2,34,35,36)/t26-/m0/s1
InChIKeySBIXSJDLANTXOZ-SANMLTNESA-N
XLogP6.23
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of 2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine (CID 176519407) is 2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for 2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine is C=C=C(Nc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)[nH]c2n1)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of 2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is SBIXSJDLANTXOZ-SANMLTNESA-N. The full InChI is InChI=1S/C30H24FN5/c1-2-25(26-17-21-5-3-4-6-22(21)18-33-26)34-27-12-11-24-28(19-13-15-32-16-14-19)29(36-30(24)35-27)20-7-9-23(31)10-8-20/h3-16,26,33H,1,17-18H2,(H2,34,35,36)/t26-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 473.56 g/mol, XLogP of 6.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-pyridin-4-yl-N-[1-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]propa-1,2-dienyl]-1H-pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 176519407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).