methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate

C21H23Cl2FN6O3S2 — CID 25222819

IUPACmethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1csc(N(C)C)n1
InChIInChI=1S/C21H23Cl2FN6O3S2/c1-9-13(22)14(23)16(25-9)18(31)26-11-5-6-30(7-10(11)24)21-28-15(17(35-21)19(32)33-4)12-8-34-20(27-12)29(2)3/h8,10-11,25H,5-7H2,1-4H3,(H,26,31)/t10-,11+/m0/s1
InChIKeyKICIUIOTUODMDD-WDEREUQCSA-N
MW561.49 g/mol
LogP4.41
Rot. Bonds6

About methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate (PubChem CID 25222819) has the molecular formula C21H23Cl2FN6O3S2 and a molecular weight of 561.49 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate
PubChem CID25222819
Molecular FormulaC21H23Cl2FN6O3S2
Molecular Weight561.49 g/mol
Exact Mass560.06
IUPAC Namemethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1csc(N(C)C)n1
InChIInChI=1S/C21H23Cl2FN6O3S2/c1-9-13(22)14(23)16(25-9)18(31)26-11-5-6-30(7-10(11)24)21-28-15(17(35-21)19(32)33-4)12-8-34-20(27-12)29(2)3/h8,10-11,25H,5-7H2,1-4H3,(H,26,31)/t10-,11+/m0/s1
InChIKeyKICIUIOTUODMDD-WDEREUQCSA-N
XLogP4.41
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.49
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate (CID 25222819) is methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1-c1csc(N(C)C)n1.
What is the InChIKey of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is KICIUIOTUODMDD-WDEREUQCSA-N. The full InChI is InChI=1S/C21H23Cl2FN6O3S2/c1-9-13(22)14(23)16(25-9)18(31)26-11-5-6-30(7-10(11)24)21-28-15(17(35-21)19(32)33-4)12-8-34-20(27-12)29(2)3/h8,10-11,25H,5-7H2,1-4H3,(H,26,31)/t10-,11+/m0/s1.
What are the key properties of methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 561.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(dimethylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25222819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).