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

C22H23Cl2FN6O5S2 — CID 87521714

IUPACmethyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-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)c(C(=O)OC)s1
InChIInChI=1S/C22H23Cl2FN6O5S2/c1-8-11(23)12(24)13(27-8)18(32)28-10-5-6-31(7-9(10)25)22-30-15(17(38-22)20(34)36-4)14-16(19(33)35-3)37-21(26-2)29-14/h9-10,27H,5-7H2,1-4H3,(H,26,29)(H,28,32)/t9-,10+/m0/s1
InChIKeyCQTZFAJPXACDKI-VHSXEESVSA-N
MW605.50 g/mol
LogP4.17
Rot. Bonds7

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

methyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-1,3-thiazole-5-carboxylate (PubChem CID 87521714) has the molecular formula C22H23Cl2FN6O5S2 and a molecular weight of 605.50 g/mol. Its IUPAC name is methyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-1,3-thiazole-5-carboxylate
PubChem CID87521714
Molecular FormulaC22H23Cl2FN6O5S2
Molecular Weight605.50 g/mol
Exact Mass604.05
IUPAC Namemethyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-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)c(C(=O)OC)s1
InChIInChI=1S/C22H23Cl2FN6O5S2/c1-8-11(23)12(24)13(27-8)18(32)28-10-5-6-31(7-9(10)25)22-30-15(17(38-22)20(34)36-4)14-16(19(33)35-3)37-21(26-2)29-14/h9-10,27H,5-7H2,1-4H3,(H,26,29)(H,28,32)/t9-,10+/m0/s1
InChIKeyCQTZFAJPXACDKI-VHSXEESVSA-N
XLogP4.17
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.50
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-1,3-thiazole-5-carboxylate (CID 87521714) is methyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-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)c(C(=O)OC)s1.
What is the InChIKey of methyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is CQTZFAJPXACDKI-VHSXEESVSA-N. The full InChI is InChI=1S/C22H23Cl2FN6O5S2/c1-8-11(23)12(24)13(27-8)18(32)28-10-5-6-31(7-9(10)25)22-30-15(17(38-22)20(34)36-4)14-16(19(33)35-3)37-21(26-2)29-14/h9-10,27H,5-7H2,1-4H3,(H,26,29)(H,28,32)/t9-,10+/m0/s1.
What are the key properties of methyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-1,3-thiazole-5-carboxylate?
methyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 605.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-5-methoxycarbonyl-1,3-thiazol-4-yl]-2-(methylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87521714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).