2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C26H24N4O4 — CID 135133233

IUPAC2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOc1ncc(-c2cc(NC(=O)c3ccnc(C4(C#N)CC4)c3)ccc2C)cc1C1(O)COC1
InChIInChI=1S/C26H24N4O4/c1-16-3-4-19(30-23(31)17-5-8-28-22(10-17)25(13-27)6-7-25)11-20(16)18-9-21(24(33-2)29-12-18)26(32)14-34-15-26/h3-5,8-12,32H,6-7,14-15H2,1-2H3,(H,30,31)
InChIKeyYAYPKMUVDJEOHO-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.49
Rot. Bonds6

About 2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 135133233) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID135133233
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOc1ncc(-c2cc(NC(=O)c3ccnc(C4(C#N)CC4)c3)ccc2C)cc1C1(O)COC1
InChIInChI=1S/C26H24N4O4/c1-16-3-4-19(30-23(31)17-5-8-28-22(10-17)25(13-27)6-7-25)11-20(16)18-9-21(24(33-2)29-12-18)26(32)14-34-15-26/h3-5,8-12,32H,6-7,14-15H2,1-2H3,(H,30,31)
InChIKeyYAYPKMUVDJEOHO-UHFFFAOYSA-N
XLogP3.49
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 135133233) is 2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is COc1ncc(-c2cc(NC(=O)c3ccnc(C4(C#N)CC4)c3)ccc2C)cc1C1(O)COC1.
What is the InChIKey of 2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is YAYPKMUVDJEOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-16-3-4-19(30-23(31)17-5-8-28-22(10-17)25(13-27)6-7-25)11-20(16)18-9-21(24(33-2)29-12-18)26(32)14-34-15-26/h3-5,8-12,32H,6-7,14-15H2,1-2H3,(H,30,31).
What are the key properties of 2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyanocyclopropyl)-N-[3-[5-(3-hydroxyoxetan-3-yl)-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 135133233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).