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

C30H28ClFN6O4S — CID 59864726

IUPACethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3C#N)[C@@H](OCc3ccccc3)C2)nc1-c1ncccc1F
InChIInChI=1S/C30H28ClFN6O4S/c1-3-41-29(40)27-26(25-20(32)10-7-12-34-25)37-30(43-27)38-13-11-21(22(15-38)42-16-18-8-5-4-6-9-18)36-28(39)24-19(14-33)23(31)17(2)35-24/h4-10,12,21-22,35H,3,11,13,15-16H2,1-2H3,(H,36,39)/t21-,22+/m1/s1
InChIKeyANSPMIBEQBICKM-YADHBBJMSA-N
MW623.11 g/mol
LogP5.28
Rot. Bonds9

About ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-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-phenylmethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate (PubChem CID 59864726) has the molecular formula C30H28ClFN6O4S and a molecular weight of 623.11 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-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-phenylmethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate
PubChem CID59864726
Molecular FormulaC30H28ClFN6O4S
Molecular Weight623.11 g/mol
Exact Mass622.16
IUPAC Nameethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3C#N)[C@@H](OCc3ccccc3)C2)nc1-c1ncccc1F
InChIInChI=1S/C30H28ClFN6O4S/c1-3-41-29(40)27-26(25-20(32)10-7-12-34-25)37-30(43-27)38-13-11-21(22(15-38)42-16-18-8-5-4-6-9-18)36-28(39)24-19(14-33)23(31)17(2)35-24/h4-10,12,21-22,35H,3,11,13,15-16H2,1-2H3,(H,36,39)/t21-,22+/m1/s1
InChIKeyANSPMIBEQBICKM-YADHBBJMSA-N
XLogP5.28
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.11
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
CID 59864656
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid
CID 59864594
[2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazol-5-yl] ethyl carbonate
CID 68630574
ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(1-methylpyrazol-3-yl)-1,3-thiazole-5-carboxylate
CID 59864671
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylic acid
CID 59864591
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 59864620
methyl 2-[(3S,4R)-4-[(4-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate
CID 59864592
ethyl 2-[(3S,4R)-4-[(4-bromo-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-[1-(2-methoxyethyl)imidazol-2-yl]-1,3-thiazole-5-carboxylate
CID 66677562
ethyl 2-[(3S,4R)-4-[(3-bromo-4-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylate
CID 66677462
ethyl 4-(1,3-benzothiazol-2-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 25224020
2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-pyrazin-2-yl-1,3-thiazole-5-carboxylic acid
CID 59864608
ethyl 2-[(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-carboxylate
CID 69276632

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-phenylmethoxypiperidin-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-phenylmethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate (CID 59864726) is ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-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-phenylmethoxypiperidin-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-phenylmethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3C#N)[C@@H](OCc3ccccc3)C2)nc1-c1ncccc1F.
What is the InChIKey of ethyl 2-[(3S,4R)-4-[(4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylmethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate?
The InChIKey is ANSPMIBEQBICKM-YADHBBJMSA-N. The full InChI is InChI=1S/C30H28ClFN6O4S/c1-3-41-29(40)27-26(25-20(32)10-7-12-34-25)37-30(43-27)38-13-11-21(22(15-38)42-16-18-8-5-4-6-9-18)36-28(39)24-19(14-33)23(31)17(2)35-24/h4-10,12,21-22,35H,3,11,13,15-16H2,1-2H3,(H,36,39)/t21-,22+/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-phenylmethoxypiperidin-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-phenylmethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate has a molecular weight of 623.11 g/mol, XLogP of 5.28, 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-phenylmethoxypiperidin-1-yl]-4-(3-fluoro-2-pyridinyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59864726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).