5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide

C32H31N5O4 — CID 16666313

IUPAC5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(C(=O)Nc2ccc(OCc3ccncc3)cc2)c1
InChIInChI=1S/C32H31N5O4/c1-20-27(30(38)36-24-6-8-26(9-7-24)41-19-21-10-12-34-13-11-21)16-25(18-35-20)37-31(39)28-15-23(32(2,3)4)14-22(17-33)29(28)40-5/h6-16,18H,19H2,1-5H3,(H,36,38)(H,37,39)
InChIKeyQRIWZVDJXYSMPA-UHFFFAOYSA-N
MW549.63 g/mol
LogP6.05
Rot. Bonds8

About 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide

5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 16666313) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide
PubChem CID16666313
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(C(=O)Nc2ccc(OCc3ccncc3)cc2)c1
InChIInChI=1S/C32H31N5O4/c1-20-27(30(38)36-24-6-8-26(9-7-24)41-19-21-10-12-34-13-11-21)16-25(18-35-20)37-31(39)28-15-23(32(2,3)4)14-22(17-33)29(28)40-5/h6-16,18H,19H2,1-5H3,(H,36,38)(H,37,39)
InChIKeyQRIWZVDJXYSMPA-UHFFFAOYSA-N
XLogP6.05
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide (CID 16666313) is 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide is COc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(C(=O)Nc2ccc(OCc3ccncc3)cc2)c1.
What is the InChIKey of 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is QRIWZVDJXYSMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c1-20-27(30(38)36-24-6-8-26(9-7-24)41-19-21-10-12-34-13-11-21)16-25(18-35-20)37-31(39)28-15-23(32(2,3)4)14-22(17-33)29(28)40-5/h6-16,18H,19H2,1-5H3,(H,36,38)(H,37,39).
What are the key properties of 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide?
5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 549.63 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-N-[4-(pyridin-4-ylmethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 16666313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).