ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate

C26H26ClFN6O4S — CID 46234452

IUPACethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate
SMILESC=CCO[C@H]1CN(c2nc(-c3ncccc3F)c(C(=O)OCC)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1C#N
InChIInChI=1S/C26H26ClFN6O4S/c1-4-11-38-18-13-34(10-8-17(18)32-24(35)20-15(12-29)19(27)14(3)31-20)26-33-22(21-16(28)7-6-9-30-21)23(39-26)25(36)37-5-2/h4,6-7,9,17-18,31H,1,5,8,10-11,13H2,2-3H3,(H,32,35)/t17-,18+/m1/s1
InChIKeyZEJXJBWGSQHWBB-MSOLQXFVSA-N
MW573.05 g/mol
LogP4.26
Rot. Bonds9

About ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate

ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate (PubChem CID 46234452) has the molecular formula C26H26ClFN6O4S and a molecular weight of 573.05 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate
PubChem CID46234452
Molecular FormulaC26H26ClFN6O4S
Molecular Weight573.05 g/mol
Exact Mass572.14
IUPAC Nameethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate
SMILESC=CCO[C@H]1CN(c2nc(-c3ncccc3F)c(C(=O)OCC)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1C#N
InChIInChI=1S/C26H26ClFN6O4S/c1-4-11-38-18-13-34(10-8-17(18)32-24(35)20-15(12-29)19(27)14(3)31-20)26-33-22(21-16(28)7-6-9-30-21)23(39-26)25(36)37-5-2/h4,6-7,9,17-18,31H,1,5,8,10-11,13H2,2-3H3,(H,32,35)/t17-,18+/m1/s1
InChIKeyZEJXJBWGSQHWBB-MSOLQXFVSA-N
XLogP4.26
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.05
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate (CID 46234452) is ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate is C=CCO[C@H]1CN(c2nc(-c3ncccc3F)c(C(=O)OCC)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1C#N.
What is the InChIKey of ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate?
The InChIKey is ZEJXJBWGSQHWBB-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H26ClFN6O4S/c1-4-11-38-18-13-34(10-8-17(18)32-24(35)20-15(12-29)19(27)14(3)31-20)26-33-22(21-16(28)7-6-9-30-21)23(39-26)25(36)37-5-2/h4,6-7,9,17-18,31H,1,5,8,10-11,13H2,2-3H3,(H,32,35)/t17-,18+/m1/s1.
What are the key properties of ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate has a molecular weight of 573.05 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-prop-2-enoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 46234452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).