tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate

C33H35ClF2N4O5 — CID 162682523

IUPACtert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC[C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)ccc23)c(OC)c1
InChIInChI=1S/C33H35ClF2N4O5/c1-32(2,3)45-31(41)40-19-33(35,36)15-23(40)18-44-29-11-8-22(34)13-26(29)20-7-10-25-27(12-20)39-38-17-28(25)37-16-21-6-9-24(42-4)14-30(21)43-5/h6-14,17,23H,15-16,18-19H2,1-5H3,(H,37,39)/t23-/m0/s1
InChIKeyPQHYIAMZTNDLKK-QHCPKHFHSA-N
MW641.12 g/mol
LogP7.60
Rot. Bonds9

About tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 162682523) has the molecular formula C33H35ClF2N4O5 and a molecular weight of 641.12 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID162682523
Molecular FormulaC33H35ClF2N4O5
Molecular Weight641.12 g/mol
Exact Mass640.23
IUPAC Nametert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC[C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)ccc23)c(OC)c1
InChIInChI=1S/C33H35ClF2N4O5/c1-32(2,3)45-31(41)40-19-33(35,36)15-23(40)18-44-29-11-8-22(34)13-26(29)20-7-10-25-27(12-20)39-38-17-28(25)37-16-21-6-9-24(42-4)14-30(21)43-5/h6-14,17,23H,15-16,18-19H2,1-5H3,(H,37,39)/t23-/m0/s1
InChIKeyPQHYIAMZTNDLKK-QHCPKHFHSA-N
XLogP7.60
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.12
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 162682523) is tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate is COc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC[C@@H]4CC(F)(F)CN4C(=O)OC(C)(C)C)ccc23)c(OC)c1.
What is the InChIKey of tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is PQHYIAMZTNDLKK-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H35ClF2N4O5/c1-32(2,3)45-31(41)40-19-33(35,36)15-23(40)18-44-29-11-8-22(34)13-26(29)20-7-10-25-27(12-20)39-38-17-28(25)37-16-21-6-9-24(42-4)14-30(21)43-5/h6-14,17,23H,15-16,18-19H2,1-5H3,(H,37,39)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 641.12 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]methyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 162682523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).