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

C23H24ClFN4O4S — CID 58075088

IUPAC2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-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]1CC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C23H24ClFN4O4S/c1-3-33-18-11-29(8-6-13(18)9-17(30)16-10-14(24)12(2)27-16)23-28-20(21(34-23)22(31)32)19-15(25)5-4-7-26-19/h4-5,7,10,13,18,27H,3,6,8-9,11H2,1-2H3,(H,31,32)/t13-,18-/m0/s1
InChIKeyFHWVNTFAPQAIDF-UGSOOPFHSA-N
MW506.99 g/mol
LogP4.84
Rot. Bonds8

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

2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 58075088) has the molecular formula C23H24ClFN4O4S and a molecular weight of 506.99 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid
PubChem CID58075088
Molecular FormulaC23H24ClFN4O4S
Molecular Weight506.99 g/mol
Exact Mass506.12
IUPAC Name2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-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]1CC(=O)c1cc(Cl)c(C)[nH]1
InChIInChI=1S/C23H24ClFN4O4S/c1-3-33-18-11-29(8-6-13(18)9-17(30)16-10-14(24)12(2)27-16)23-28-20(21(34-23)22(31)32)19-15(25)5-4-7-26-19/h4-5,7,10,13,18,27H,3,6,8-9,11H2,1-2H3,(H,31,32)/t13-,18-/m0/s1
InChIKeyFHWVNTFAPQAIDF-UGSOOPFHSA-N
XLogP4.84
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-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-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid (CID 58075088) is 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-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]1CC(=O)c1cc(Cl)c(C)[nH]1.
What is the InChIKey of 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is FHWVNTFAPQAIDF-UGSOOPFHSA-N. The full InChI is InChI=1S/C23H24ClFN4O4S/c1-3-33-18-11-29(8-6-13(18)9-17(30)16-10-14(24)12(2)27-16)23-28-20(21(34-23)22(31)32)19-15(25)5-4-7-26-19/h4-5,7,10,13,18,27H,3,6,8-9,11H2,1-2H3,(H,31,32)/t13-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid?
2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 506.99 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-[2-(4-chloro-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-3-ethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58075088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).