5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide

C32H31N5O3 — CID 24936431

IUPAC5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C32H31N5O3/c1-20-27(22-8-10-23(11-9-22)30(38)36-18-21-7-6-12-34-17-21)15-26(19-35-20)37-31(39)28-14-25(32(2,3)4)13-24(16-33)29(28)40-5/h6-15,17,19H,18H2,1-5H3,(H,36,38)(H,37,39)
InChIKeyRFKSEXWHHBNFOH-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.81
Rot. Bonds7

About 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide

5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide (PubChem CID 24936431) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide
PubChem CID24936431
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC Name5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1
InChIInChI=1S/C32H31N5O3/c1-20-27(22-8-10-23(11-9-22)30(38)36-18-21-7-6-12-34-17-21)15-26(19-35-20)37-31(39)28-14-25(32(2,3)4)13-24(16-33)29(28)40-5/h6-15,17,19H,18H2,1-5H3,(H,36,38)(H,37,39)
InChIKeyRFKSEXWHHBNFOH-UHFFFAOYSA-N
XLogP5.81
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide?
The IUPAC name of 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide (CID 24936431) is 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide.
What is the SMILES notation for 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide?
The canonical SMILES for 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide is COc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-c2ccc(C(=O)NCc3cccnc3)cc2)c1.
What is the InChIKey of 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide?
The InChIKey is RFKSEXWHHBNFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-20-27(22-8-10-23(11-9-22)30(38)36-18-21-7-6-12-34-17-21)15-26(19-35-20)37-31(39)28-14-25(32(2,3)4)13-24(16-33)29(28)40-5/h6-15,17,19H,18H2,1-5H3,(H,36,38)(H,37,39).
What are the key properties of 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide?
5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide has a molecular weight of 533.63 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-cyano-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide is sourced from PubChem (CID 24936431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).