(4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine

About (4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine

(4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine (PubChem CID 145251351) has the molecular formula C34H35FN4 and a molecular weight of 518.68 g/mol. Its IUPAC name is (4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine.

Molecular Properties

Compound Name	(4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine
PubChem CID	145251351
Molecular Formula	C34H35FN4
Molecular Weight	518.68 g/mol
Exact Mass	518.28
IUPAC Name	(4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine
SMILES	C=C(C(=C)c1cc2c(-c3cccc(F)c3)ccnc2[nH]1)/C(N)=C\C=C(/C)c1cncc(CC2CCCCC2)c1
InChI	InChI=1S/C34H35FN4/c1-22(28-17-26(20-37-21-28)16-25-8-5-4-6-9-25)12-13-32(36)23(2)24(3)33-19-31-30(14-15-38-34(31)39-33)27-10-7-11-29(35)18-27/h7,10-15,17-21,25H,2-6,8-9,16,36H2,1H3,(H,38,39)/b22-12+,32-13+
InChIKey	XFQLCBNKBXXYRU-YYPUDPPESA-N
XLogP	8.40
TPSA	67.59 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine?

The IUPAC name of (4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine (CID 145251351) is (4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine.

What is the SMILES notation for (4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine?

The canonical SMILES for (4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine is C=C(C(=C)c1cc2c(-c3cccc(F)c3)ccnc2[nH]1)/C(N)=C\C=C(/C)c1cncc(CC2CCCCC2)c1.

What is the InChIKey of (4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine?

The InChIKey is XFQLCBNKBXXYRU-YYPUDPPESA-N. The full InChI is InChI=1S/C34H35FN4/c1-22(28-17-26(20-37-21-28)16-25-8-5-4-6-9-25)12-13-32(36)23(2)24(3)33-19-31-30(14-15-38-34(31)39-33)27-10-7-11-29(35)18-27/h7,10-15,17-21,25H,2-6,8-9,16,36H2,1H3,(H,38,39)/b22-12+,32-13+.

What are the key properties of (4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine?

(4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine has a molecular weight of 518.68 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,6E)-7-[5-(cyclohexylmethyl)-3-pyridinyl]-2-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3-methylideneocta-1,4,6-trien-4-amine is sourced from PubChem (CID 145251351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).