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

C27H30Cl2FN5O4S — CID 59406853

IUPACethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1C(=O)NC(C)(C)c1ccccc1
InChIInChI=1S/C27H30Cl2FN5O4S/c1-5-39-25(38)22-21(24(37)34-27(3,4)15-9-7-6-8-10-15)33-26(40-22)35-12-11-17(16(30)13-35)32-23(36)20-19(29)18(28)14(2)31-20/h6-10,16-17,31H,5,11-13H2,1-4H3,(H,32,36)(H,34,37)/t16-,17+/m0/s1
InChIKeyJQVRXZLIWCMLCW-DLBZAZTESA-N
MW610.54 g/mol
LogP5.28
Rot. Bonds8

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

ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate (PubChem CID 59406853) has the molecular formula C27H30Cl2FN5O4S and a molecular weight of 610.54 g/mol. Its IUPAC name is ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate
PubChem CID59406853
Molecular FormulaC27H30Cl2FN5O4S
Molecular Weight610.54 g/mol
Exact Mass609.14
IUPAC Nameethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1C(=O)NC(C)(C)c1ccccc1
InChIInChI=1S/C27H30Cl2FN5O4S/c1-5-39-25(38)22-21(24(37)34-27(3,4)15-9-7-6-8-10-15)33-26(40-22)35-12-11-17(16(30)13-35)32-23(36)20-19(29)18(28)14(2)31-20/h6-10,16-17,31H,5,11-13H2,1-4H3,(H,32,36)(H,34,37)/t16-,17+/m0/s1
InChIKeyJQVRXZLIWCMLCW-DLBZAZTESA-N
XLogP5.28
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.54
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-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-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate (CID 59406853) is ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)nc1C(=O)NC(C)(C)c1ccccc1.
What is the InChIKey of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate?
The InChIKey is JQVRXZLIWCMLCW-DLBZAZTESA-N. The full InChI is InChI=1S/C27H30Cl2FN5O4S/c1-5-39-25(38)22-21(24(37)34-27(3,4)15-9-7-6-8-10-15)33-26(40-22)35-12-11-17(16(30)13-35)32-23(36)20-19(29)18(28)14(2)31-20/h6-10,16-17,31H,5,11-13H2,1-4H3,(H,32,36)(H,34,37)/t16-,17+/m0/s1.
What are the key properties of ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate has a molecular weight of 610.54 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(2-phenylpropan-2-ylcarbamoyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59406853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).