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

C20H21Cl2FN6O3S2 — CID 25222818

IUPACmethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCNc1nc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](F)C3)sc2C(=O)OC)cs1
InChIInChI=1S/C20H21Cl2FN6O3S2/c1-8-12(21)13(22)15(25-8)17(30)26-10-4-5-29(6-9(10)23)20-28-14(16(34-20)18(31)32-3)11-7-33-19(24-2)27-11/h7,9-10,25H,4-6H2,1-3H3,(H,24,27)(H,26,30)/t9-,10+/m0/s1
InChIKeyOVWUFJVSGIXJPF-VHSXEESVSA-N
MW547.47 g/mol
LogP4.39
Rot. Bonds6

About methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(methylamino)-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-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate (PubChem CID 25222818) has the molecular formula C20H21Cl2FN6O3S2 and a molecular weight of 547.47 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-(methylamino)-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-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate
PubChem CID25222818
Molecular FormulaC20H21Cl2FN6O3S2
Molecular Weight547.47 g/mol
Exact Mass546.05
IUPAC Namemethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate
SMILESCNc1nc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](F)C3)sc2C(=O)OC)cs1
InChIInChI=1S/C20H21Cl2FN6O3S2/c1-8-12(21)13(22)15(25-8)17(30)26-10-4-5-29(6-9(10)23)20-28-14(16(34-20)18(31)32-3)11-7-33-19(24-2)27-11/h7,9-10,25H,4-6H2,1-3H3,(H,24,27)(H,26,30)/t9-,10+/m0/s1
InChIKeyOVWUFJVSGIXJPF-VHSXEESVSA-N
XLogP4.39
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 54.39
H-Bond Donors ≤ 53
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-(methylamino)-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-(methylamino)-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-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate (CID 25222818) is methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(methylamino)-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-(methylamino)-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-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate is CNc1nc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](F)C3)sc2C(=O)OC)cs1.
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-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is OVWUFJVSGIXJPF-VHSXEESVSA-N. The full InChI is InChI=1S/C20H21Cl2FN6O3S2/c1-8-12(21)13(22)15(25-8)17(30)26-10-4-5-29(6-9(10)23)20-28-14(16(34-20)18(31)32-3)11-7-33-19(24-2)27-11/h7,9-10,25H,4-6H2,1-3H3,(H,24,27)(H,26,30)/t9-,10+/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-(methylamino)-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-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 547.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 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-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25222818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).