2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid

C22H23ClFN5O4S — CID 46233956

IUPAC2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@H]1CN(c2nc(-c3ncccc3F)c(C(=O)O)s2)CC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C22H23ClFN5O4S/c1-3-33-16-10-29(8-6-14(16)27-20(30)15-9-12(23)11(2)26-15)22-28-18(19(34-22)21(31)32)17-13(24)5-4-7-25-17/h4-5,7,9,14,16,26H,3,6,8,10H2,1-2H3,(H,27,30)(H,31,32)/t14-,16+/m1/s1
InChIKeyHTOWUUVWRUTBNI-ZBFHGGJFSA-N
MW507.98 g/mol
LogP3.75
Rot. Bonds7

About 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 46233956) has the molecular formula C22H23ClFN5O4S and a molecular weight of 507.98 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid
PubChem CID46233956
Molecular FormulaC22H23ClFN5O4S
Molecular Weight507.98 g/mol
Exact Mass507.11
IUPAC Name2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@H]1CN(c2nc(-c3ncccc3F)c(C(=O)O)s2)CC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C22H23ClFN5O4S/c1-3-33-16-10-29(8-6-14(16)27-20(30)15-9-12(23)11(2)26-15)22-28-18(19(34-22)21(31)32)17-13(24)5-4-7-25-17/h4-5,7,9,14,16,26H,3,6,8,10H2,1-2H3,(H,27,30)(H,31,32)/t14-,16+/m1/s1
InChIKeyHTOWUUVWRUTBNI-ZBFHGGJFSA-N
XLogP3.75
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid (CID 46233956) is 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid is CCO[C@H]1CN(c2nc(-c3ncccc3F)c(C(=O)O)s2)CC[C@H]1NC(=O)c1cc(Cl)c(C)[nH]1.
What is the InChIKey of 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HTOWUUVWRUTBNI-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H23ClFN5O4S/c1-3-33-16-10-29(8-6-14(16)27-20(30)15-9-12(23)11(2)26-15)22-28-18(19(34-22)21(31)32)17-13(24)5-4-7-25-17/h4-5,7,9,14,16,26H,3,6,8,10H2,1-2H3,(H,27,30)(H,31,32)/t14-,16+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 507.98 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46233956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).