2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C28H30N4O4 — CID 134609678

IUPAC2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1C1(O)CCOC1
InChIInChI=1S/C28H30N4O4/c1-5-36-26-23(28(34)9-11-35-17-28)12-20(15-31-26)22-14-21(7-6-18(22)2)32-25(33)19-8-10-30-24(13-19)27(3,4)16-29/h6-8,10,12-15,34H,5,9,11,17H2,1-4H3,(H,32,33)
InChIKeyNFACLWQKSUEDLE-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.51
Rot. Bonds7

About 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609678) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID134609678
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1C1(O)CCOC1
InChIInChI=1S/C28H30N4O4/c1-5-36-26-23(28(34)9-11-35-17-28)12-20(15-31-26)22-14-21(7-6-18(22)2)32-25(33)19-8-10-30-24(13-19)27(3,4)16-29/h6-8,10,12-15,34H,5,9,11,17H2,1-4H3,(H,32,33)
InChIKeyNFACLWQKSUEDLE-UHFFFAOYSA-N
XLogP4.51
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609678) is 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is CCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1C1(O)CCOC1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is NFACLWQKSUEDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-5-36-26-23(28(34)9-11-35-17-28)12-20(15-31-26)22-14-21(7-6-18(22)2)32-25(33)19-8-10-30-24(13-19)27(3,4)16-29/h6-8,10,12-15,34H,5,9,11,17H2,1-4H3,(H,32,33).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).