5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C42H37ClN6O4 — CID 135145670

IUPAC5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1C
InChIInChI=1S/C42H37ClN6O4/c1-26-32(25-53-40-16-39(33(23-50)15-37(40)43)52-24-30-13-28(17-44)18-45-19-30)5-3-6-35(26)36-7-4-8-38(27(36)2)48-42-41-31(9-11-46-42)14-29(20-47-41)21-49-12-10-34(51)22-49/h3-9,11,13-16,18-20,23,34,51H,10,12,21-22,24-25H2,1-2H3,(H,46,48)/t34-/m1/s1
InChIKeyMRXNYSPWARAKRX-UUWRZZSWSA-N
MW725.25 g/mol
LogP8.11
Rot. Bonds12

About 5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 135145670) has the molecular formula C42H37ClN6O4 and a molecular weight of 725.25 g/mol. Its IUPAC name is 5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID135145670
Molecular FormulaC42H37ClN6O4
Molecular Weight725.25 g/mol
Exact Mass724.26
IUPAC Name5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1C
InChIInChI=1S/C42H37ClN6O4/c1-26-32(25-53-40-16-39(33(23-50)15-37(40)43)52-24-30-13-28(17-44)18-45-19-30)5-3-6-35(26)36-7-4-8-38(27(36)2)48-42-41-31(9-11-46-42)14-29(20-47-41)21-49-12-10-34(51)22-49/h3-9,11,13-16,18-20,23,34,51H,10,12,21-22,24-25H2,1-2H3,(H,46,48)/t34-/m1/s1
InChIKeyMRXNYSPWARAKRX-UUWRZZSWSA-N
XLogP8.11
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.25
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 135145670) is 5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)c1C.
What is the InChIKey of 5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is MRXNYSPWARAKRX-UUWRZZSWSA-N. The full InChI is InChI=1S/C42H37ClN6O4/c1-26-32(25-53-40-16-39(33(23-50)15-37(40)43)52-24-30-13-28(17-44)18-45-19-30)5-3-6-35(26)36-7-4-8-38(27(36)2)48-42-41-31(9-11-46-42)14-29(20-47-41)21-49-12-10-34(51)22-49/h3-9,11,13-16,18-20,23,34,51H,10,12,21-22,24-25H2,1-2H3,(H,46,48)/t34-/m1/s1.
What are the key properties of 5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 725.25 g/mol, XLogP of 8.11, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135145670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).