ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate

C31H37ClN6O4 — CID 118095211

IUPACethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C2CN(C(=O)OC(C)(C)C)C2)cn(C)c1C(Nc1cc(C)c2nnc(C)n2c1)c1ccc(Cl)cc1
InChIInChI=1S/C31H37ClN6O4/c1-8-41-29(39)25-24(21-14-37(15-21)30(40)42-31(4,5)6)17-36(7)27(25)26(20-9-11-22(32)12-10-20)33-23-13-18(2)28-35-34-19(3)38(28)16-23/h9-13,16-17,21,26,33H,8,14-15H2,1-7H3
InChIKeyJDTWORCDIVUYCG-UHFFFAOYSA-N
MW593.13 g/mol
LogP6.05
Rot. Bonds7

About ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate

ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate (PubChem CID 118095211) has the molecular formula C31H37ClN6O4 and a molecular weight of 593.13 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate
PubChem CID118095211
Molecular FormulaC31H37ClN6O4
Molecular Weight593.13 g/mol
Exact Mass592.26
IUPAC Nameethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C2CN(C(=O)OC(C)(C)C)C2)cn(C)c1C(Nc1cc(C)c2nnc(C)n2c1)c1ccc(Cl)cc1
InChIInChI=1S/C31H37ClN6O4/c1-8-41-29(39)25-24(21-14-37(15-21)30(40)42-31(4,5)6)17-36(7)27(25)26(20-9-11-22(32)12-10-20)33-23-13-18(2)28-35-34-19(3)38(28)16-23/h9-13,16-17,21,26,33H,8,14-15H2,1-7H3
InChIKeyJDTWORCDIVUYCG-UHFFFAOYSA-N
XLogP6.05
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.13
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate (CID 118095211) is ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate is CCOC(=O)c1c(C2CN(C(=O)OC(C)(C)C)C2)cn(C)c1C(Nc1cc(C)c2nnc(C)n2c1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate?
The InChIKey is JDTWORCDIVUYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O4/c1-8-41-29(39)25-24(21-14-37(15-21)30(40)42-31(4,5)6)17-36(7)27(25)26(20-9-11-22(32)12-10-20)33-23-13-18(2)28-35-34-19(3)38(28)16-23/h9-13,16-17,21,26,33H,8,14-15H2,1-7H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate?
ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate has a molecular weight of 593.13 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate is sourced from PubChem (CID 118095211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).