2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide

C27H21N7O — CID 130417895

IUPAC2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(-c2ccncc2)c(C#N)c1
InChIInChI=1S/C27H21N7O/c1-17-23(21-10-20(13-28)25(33-14-21)18-4-7-30-8-5-18)12-22(15-32-17)34-26(35)19-6-9-31-24(11-19)27(2,3)16-29/h4-12,14-15H,1-3H3,(H,34,35)
InChIKeyWYFZVLXRBUSNCR-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.83
Rot. Bonds5

About 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 130417895) has the molecular formula C27H21N7O and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
PubChem CID130417895
Molecular FormulaC27H21N7O
Molecular Weight459.51 g/mol
Exact Mass459.18
IUPAC Name2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(-c2ccncc2)c(C#N)c1
InChIInChI=1S/C27H21N7O/c1-17-23(21-10-20(13-28)25(33-14-21)18-4-7-30-8-5-18)12-22(15-32-17)34-26(35)19-6-9-31-24(11-19)27(2,3)16-29/h4-12,14-15H,1-3H3,(H,34,35)
InChIKeyWYFZVLXRBUSNCR-UHFFFAOYSA-N
XLogP4.83
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide (CID 130417895) is 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cnc(-c2ccncc2)c(C#N)c1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is WYFZVLXRBUSNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O/c1-17-23(21-10-20(13-28)25(33-14-21)18-4-7-30-8-5-18)12-22(15-32-17)34-26(35)19-6-9-31-24(11-19)27(2,3)16-29/h4-12,14-15H,1-3H3,(H,34,35).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 459.51 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[5-(5-cyano-6-pyridin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 130417895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).