3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid

C26H29N5O4S — CID 25026872

IUPAC3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cnccn4)nc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C26H29N5O4S/c1-15(2)31(25(33)17-6-4-16(3)5-7-17)20-12-21(36-23(20)26(34)35)18-8-9-22(29-13-18)30-24(32)19-14-27-10-11-28-19/h8-17H,4-7H2,1-3H3,(H,34,35)(H,29,30,32)
InChIKeyYYEVNESYRYCFIZ-UHFFFAOYSA-N
MW507.62 g/mol
LogP5.12
Rot. Bonds7

About 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 25026872) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid
PubChem CID25026872
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cnccn4)nc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C26H29N5O4S/c1-15(2)31(25(33)17-6-4-16(3)5-7-17)20-12-21(36-23(20)26(34)35)18-8-9-22(29-13-18)30-24(32)19-14-27-10-11-28-19/h8-17H,4-7H2,1-3H3,(H,34,35)(H,29,30,32)
InChIKeyYYEVNESYRYCFIZ-UHFFFAOYSA-N
XLogP5.12
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid (CID 25026872) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cnccn4)nc3)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid?
The InChIKey is YYEVNESYRYCFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-15(2)31(25(33)17-6-4-16(3)5-7-17)20-12-21(36-23(20)26(34)35)18-8-9-22(29-13-18)30-24(32)19-14-27-10-11-28-19/h8-17H,4-7H2,1-3H3,(H,34,35)(H,29,30,32).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 507.62 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(pyrazine-2-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25026872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).