6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

C22H25ClN4O2 — CID 44570015

IUPAC6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1cc(Nc2ccc(C#N)c(Cl)c2)ncc1C(=O)NCC1CCOCC1
InChIInChI=1S/C22H25ClN4O2/c1-14(2)18-10-21(27-17-4-3-16(11-24)20(23)9-17)25-13-19(18)22(28)26-12-15-5-7-29-8-6-15/h3-4,9-10,13-15H,5-8,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyGRYNLFCOZHYEPP-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.63
Rot. Bonds6

About 6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide

6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (PubChem CID 44570015) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
PubChem CID44570015
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1cc(Nc2ccc(C#N)c(Cl)c2)ncc1C(=O)NCC1CCOCC1
InChIInChI=1S/C22H25ClN4O2/c1-14(2)18-10-21(27-17-4-3-16(11-24)20(23)9-17)25-13-19(18)22(28)26-12-15-5-7-29-8-6-15/h3-4,9-10,13-15H,5-8,12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyGRYNLFCOZHYEPP-UHFFFAOYSA-N
XLogP4.63
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3-chloro-4-methylanilino)-N-(cyclopropylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 59842343
6-(4-fluoro-3-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731720
6-(3-methoxyanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 44569924
6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731732
6-(3-cyano-4-fluoroanilino)-N-[(2-oxooxan-4-yl)methyl]-4-propan-2-ylpyridine-3-carboxamide
CID 69371491
N-(oxan-4-ylmethyl)-4-propan-2-yl-6-[3-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 58731842
6-[(3,7-dichlorocyclohepta-1,6-dien-1-yl)amino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 142877799
6-[2-methyl-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731811
6-(4-cyano-2-fluoroanilino)-N-(cyclopentylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731665
6-(2-chloro-5-fluoroanilino)-N-[(2-oxooxan-4-yl)methyl]-4-propan-2-ylpyridine-3-carboxamide
CID 69369776
6-(2-bromo-4-chloroanilino)-N-(cyclopentylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731760
5-chloro-2-(methylamino)-N-(oxan-4-ylmethyl)pyridine-4-carboxamide
CID 114923616

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide (CID 44570015) is 6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is CC(C)c1cc(Nc2ccc(C#N)c(Cl)c2)ncc1C(=O)NCC1CCOCC1.
What is the InChIKey of 6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The InChIKey is GRYNLFCOZHYEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-14(2)18-10-21(27-17-4-3-16(11-24)20(23)9-17)25-13-19(18)22(28)26-12-15-5-7-29-8-6-15/h3-4,9-10,13-15H,5-8,12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of 6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-cyanoanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 44570015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).