2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid

C22H24Cl2N6O6S — CID 25223221

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc(OC)nc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1
InChIInChI=1S/C22H24Cl2N6O6S/c1-9-14(23)15(24)16(25-9)20(31)26-10-5-6-30(8-11(10)34-2)22-29-17(18(37-22)21(32)33)19-27-12(35-3)7-13(28-19)36-4/h7,10-11,25H,5-6,8H2,1-4H3,(H,26,31)(H,32,33)/t10-,11+/m1/s1
InChIKeyDTISYFUURJSZEL-MNOVXSKESA-N
MW571.44 g/mol
LogP3.28
Rot. Bonds8

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 25223221) has the molecular formula C22H24Cl2N6O6S and a molecular weight of 571.44 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID25223221
Molecular FormulaC22H24Cl2N6O6S
Molecular Weight571.44 g/mol
Exact Mass570.09
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc(OC)nc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1
InChIInChI=1S/C22H24Cl2N6O6S/c1-9-14(23)15(24)16(25-9)20(31)26-10-5-6-30(8-11(10)34-2)22-29-17(18(37-22)21(32)33)19-27-12(35-3)7-13(28-19)36-4/h7,10-11,25H,5-6,8H2,1-4H3,(H,26,31)(H,32,33)/t10-,11+/m1/s1
InChIKeyDTISYFUURJSZEL-MNOVXSKESA-N
XLogP3.28
TPSA151.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.44
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid (CID 25223221) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid is COc1cc(OC)nc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is DTISYFUURJSZEL-MNOVXSKESA-N. The full InChI is InChI=1S/C22H24Cl2N6O6S/c1-9-14(23)15(24)16(25-9)20(31)26-10-5-6-30(8-11(10)34-2)22-29-17(18(37-22)21(32)33)19-27-12(35-3)7-13(28-19)36-4/h7,10-11,25H,5-6,8H2,1-4H3,(H,26,31)(H,32,33)/t10-,11+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 571.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(4,6-dimethoxypyrimidin-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).