5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine

C42H35F2N7O2 — CID 166715466

IUPAC5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine
SMILESCCNc1ccc(-c2ccc(-c3cc4cc(OC)ncc4n3COc3cc(-c4ccc(NC)nc4)ccc3-c3cc4cc(F)ncc4[nH]3)cc2)cc1F
InChIInChI=1S/C42H35F2N7O2/c1-4-46-34-13-10-27(15-33(34)43)25-5-7-26(8-6-25)37-17-31-20-42(52-3)49-23-38(31)51(37)24-53-39-18-28(29-11-14-41(45-2)48-21-29)9-12-32(39)35-16-30-19-40(44)47-22-36(30)50-35/h5-23,46,50H,4,24H2,1-3H3,(H,45,48)
InChIKeyOKLUAKHWOSOMPR-UHFFFAOYSA-N
MW707.79 g/mol
LogP9.77
Rot. Bonds11

About 5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine

5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine (PubChem CID 166715466) has the molecular formula C42H35F2N7O2 and a molecular weight of 707.79 g/mol. Its IUPAC name is 5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine
PubChem CID166715466
Molecular FormulaC42H35F2N7O2
Molecular Weight707.79 g/mol
Exact Mass707.28
IUPAC Name5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine
SMILESCCNc1ccc(-c2ccc(-c3cc4cc(OC)ncc4n3COc3cc(-c4ccc(NC)nc4)ccc3-c3cc4cc(F)ncc4[nH]3)cc2)cc1F
InChIInChI=1S/C42H35F2N7O2/c1-4-46-34-13-10-27(15-33(34)43)25-5-7-26(8-6-25)37-17-31-20-42(52-3)49-23-38(31)51(37)24-53-39-18-28(29-11-14-41(45-2)48-21-29)9-12-32(39)35-16-30-19-40(44)47-22-36(30)50-35/h5-23,46,50H,4,24H2,1-3H3,(H,45,48)
InChIKeyOKLUAKHWOSOMPR-UHFFFAOYSA-N
XLogP9.77
TPSA101.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.79
LogP ≤ 59.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine?
The IUPAC name of 5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine (CID 166715466) is 5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine?
The canonical SMILES for 5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine is CCNc1ccc(-c2ccc(-c3cc4cc(OC)ncc4n3COc3cc(-c4ccc(NC)nc4)ccc3-c3cc4cc(F)ncc4[nH]3)cc2)cc1F.
What is the InChIKey of 5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine?
The InChIKey is OKLUAKHWOSOMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F2N7O2/c1-4-46-34-13-10-27(15-33(34)43)25-5-7-26(8-6-25)37-17-31-20-42(52-3)49-23-38(31)51(37)24-53-39-18-28(29-11-14-41(45-2)48-21-29)9-12-32(39)35-16-30-19-40(44)47-22-36(30)50-35/h5-23,46,50H,4,24H2,1-3H3,(H,45,48).
What are the key properties of 5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine?
5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine has a molecular weight of 707.79 g/mol, XLogP of 9.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2-[4-[4-(ethylamino)-3-fluorophenyl]phenyl]-5-methoxypyrrolo[2,3-c]pyridin-1-yl]methoxy]-4-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-2-yl)phenyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 166715466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).