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

C19H23F3N4O4S — CID 159973832

IUPAC2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCCC1=C(C(F)(F)F)N=C(C(=O)N[C@@H]2CCN(c3nc(C(=O)O)c(C)s3)C[C@@H]2OC)C1
InChIInChI=1S/C19H23F3N4O4S/c1-4-10-7-12(23-15(10)19(20,21)22)16(27)24-11-5-6-26(8-13(11)30-3)18-25-14(17(28)29)9(2)31-18/h11,13H,4-8H2,1-3H3,(H,24,27)(H,28,29)/t11-,13+/m1/s1
InChIKeyOEWZUWZGJZIWIK-YPMHNXCESA-N
MW460.48 g/mol
LogP2.93
Rot. Bonds6

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

2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 159973832) has the molecular formula C19H23F3N4O4S and a molecular weight of 460.48 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID159973832
Molecular FormulaC19H23F3N4O4S
Molecular Weight460.48 g/mol
Exact Mass460.14
IUPAC Name2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCCC1=C(C(F)(F)F)N=C(C(=O)N[C@@H]2CCN(c3nc(C(=O)O)c(C)s3)C[C@@H]2OC)C1
InChIInChI=1S/C19H23F3N4O4S/c1-4-10-7-12(23-15(10)19(20,21)22)16(27)24-11-5-6-26(8-13(11)30-3)18-25-14(17(28)29)9(2)31-18/h11,13H,4-8H2,1-3H3,(H,24,27)(H,28,29)/t11-,13+/m1/s1
InChIKeyOEWZUWZGJZIWIK-YPMHNXCESA-N
XLogP2.93
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-fluorobenzoic acid
CID 161218221
2-[(3S,4R)-4-[(4,5-dibromo-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 160569244
3-[(3S)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-fluorobenzoic acid
CID 159354771
6-[(3S,4R)-4-[(5-chloro-4-ethyl-3H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]pyrimidine-4-carboxylic acid
CID 158021050
5-methyl-2-[3-(trifluoromethyl)piperidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 115424754
2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 140558152
ethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 140558028
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 11996130
2-(4-methoxy-3,3-dimethylpiperidin-1-yl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 138002978
2-[(3S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methylsulfonylethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
CID 59406859
2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 70868830
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methoxypropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylic acid
CID 172874702

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 159973832) is 2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid is CCC1=C(C(F)(F)F)N=C(C(=O)N[C@@H]2CCN(c3nc(C(=O)O)c(C)s3)C[C@@H]2OC)C1.
What is the InChIKey of 2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is OEWZUWZGJZIWIK-YPMHNXCESA-N. The full InChI is InChI=1S/C19H23F3N4O4S/c1-4-10-7-12(23-15(10)19(20,21)22)16(27)24-11-5-6-26(8-13(11)30-3)18-25-14(17(28)29)9(2)31-18/h11,13H,4-8H2,1-3H3,(H,24,27)(H,28,29)/t11-,13+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 460.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[[4-ethyl-5-(trifluoromethyl)-3H-pyrrole-2-carbonyl]amino]-3-methoxypiperidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 159973832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).