4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid

C27H33N5O4 — CID 86271515

IUPAC4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
SMILES[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H]
InChIInChI=1S/C27H33N5O4/c1-25(2)10-8-16(9-11-25)21-20(32-23(33)22-29-15-18(14-28)30-22)7-6-19(31-21)17-12-26(3,4)36-27(5,13-17)24(34)35/h6-8,15,17H,9-13H2,1-5H3,(H,29,30)(H,32,33)(H,34,35)/i8D,9D2,10D
InChIKeyMZZYKYGSHDFBTD-LRGHJICDSA-N
MW495.62 g/mol
LogP5.04
Rot. Bonds5

About 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid

4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid (PubChem CID 86271515) has the molecular formula C27H33N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
PubChem CID86271515
Molecular FormulaC27H33N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
SMILES[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H]
InChIInChI=1S/C27H33N5O4/c1-25(2)10-8-16(9-11-25)21-20(32-23(33)22-29-15-18(14-28)30-22)7-6-19(31-21)17-12-26(3,4)36-27(5,13-17)24(34)35/h6-8,15,17H,9-13H2,1-5H3,(H,29,30)(H,32,33)(H,34,35)/i8D,9D2,10D
InChIKeyMZZYKYGSHDFBTD-LRGHJICDSA-N
XLogP5.04
TPSA140.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Edicotinib
CID 25230468
N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
CID 42610739
5-cyano-N-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 57666548
2-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetic acid
CID 24875128
5-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 42610735
5-cyano-N-[2-(cyclohexen-1-yl)-6-[(1S,5R,6S,7R)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 57666482
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(1R,2S,6R,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 57666558
Zze7Y6QA4R
CID 86271513
GD9M8H3V6H
CID 86271514
(2R,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 86271606
(2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 86271607
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,4S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 86271697

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?
The IUPAC name of 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid (CID 86271515) is 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid.
What is the SMILES notation for 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?
The canonical SMILES for 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid is [2H]C1=C(c2nc(C3CC(C)(C)OC(C)(C(=O)O)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H].
What is the InChIKey of 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?
The InChIKey is MZZYKYGSHDFBTD-LRGHJICDSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-25(2)10-8-16(9-11-25)21-20(32-23(33)22-29-15-18(14-28)30-22)7-6-19(31-21)17-12-26(3,4)36-27(5,13-17)24(34)35/h6-8,15,17H,9-13H2,1-5H3,(H,29,30)(H,32,33)(H,34,35)/i8D,9D2,10D.
What are the key properties of 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid?
4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 5.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid is sourced from PubChem (CID 86271515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).