lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate

C24H17Cl2F6LiN4O3S — CID 44625390

IUPAClithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C24H18Cl2F6N4O3S.Li/c1-8-15(25)16(26)18(33-8)20(37)35-17-12-6-36(7-13(12)17)22-34-14(19(40-22)21(38)39)4-9-2-10(23(27,28)29)5-11(3-9)24(30,31)32;/h2-3,5,12-13,17,33H,4,6-7H2,1H3,(H,35,37)(H,38,39);/q;+1/p-1/t12-,13+,17?;
InChIKeyZBGLBKLTXUMSHF-NOCXUEPWSA-M
MW633.33 g/mol
LogP1.95
Rot. Bonds6

About lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate

lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate (PubChem CID 44625390) has the molecular formula C24H17Cl2F6LiN4O3S and a molecular weight of 633.33 g/mol. Its IUPAC name is lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namelithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate
PubChem CID44625390
Molecular FormulaC24H17Cl2F6LiN4O3S
Molecular Weight633.33 g/mol
Exact Mass632.05
IUPAC Namelithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+]
InChIInChI=1S/C24H18Cl2F6N4O3S.Li/c1-8-15(25)16(26)18(33-8)20(37)35-17-12-6-36(7-13(12)17)22-34-14(19(40-22)21(38)39)4-9-2-10(23(27,28)29)5-11(3-9)24(30,31)32;/h2-3,5,12-13,17,33H,4,6-7H2,1H3,(H,35,37)(H,38,39);/q;+1/p-1/t12-,13+,17?;
InChIKeyZBGLBKLTXUMSHF-NOCXUEPWSA-M
XLogP1.95
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate (CID 44625390) is lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5cc(C(F)(F)F)cc(C(F)(F)F)c5)c(C(=O)[O-])s4)C[C@@H]23)c(Cl)c1Cl.[Li+].
What is the InChIKey of lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is ZBGLBKLTXUMSHF-NOCXUEPWSA-M. The full InChI is InChI=1S/C24H18Cl2F6N4O3S.Li/c1-8-15(25)16(26)18(33-8)20(37)35-17-12-6-36(7-13(12)17)22-34-14(19(40-22)21(38)39)4-9-2-10(23(27,28)29)5-11(3-9)24(30,31)32;/h2-3,5,12-13,17,33H,4,6-7H2,1H3,(H,35,37)(H,38,39);/q;+1/p-1/t12-,13+,17?;.
What are the key properties of lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate?
lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 633.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 44625390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).