tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C35H37F2N7O5 — CID 91497859

IUPACtert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2ccc(CNC(=O)Cc3nc(NCC(F)(F)c4ccccn4)ccc3C#N)cc12
InChIInChI=1S/C35H37F2N7O5/c1-33(2,3)48-31(46)44(32(47)49-34(4,5)6)30-25-17-22(10-11-23(25)14-16-40-30)20-41-29(45)18-26-24(19-38)12-13-28(43-26)42-21-35(36,37)27-9-7-8-15-39-27/h7-17H,18,20-21H2,1-6H3,(H,41,45)(H,42,43)
InChIKeyICHBJDGUDYHFAJ-UHFFFAOYSA-N
MW673.72 g/mol
LogP6.64
Rot. Bonds9

About tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 91497859) has the molecular formula C35H37F2N7O5 and a molecular weight of 673.72 g/mol. Its IUPAC name is tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID91497859
Molecular FormulaC35H37F2N7O5
Molecular Weight673.72 g/mol
Exact Mass673.28
IUPAC Nametert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2ccc(CNC(=O)Cc3nc(NCC(F)(F)c4ccccn4)ccc3C#N)cc12
InChIInChI=1S/C35H37F2N7O5/c1-33(2,3)48-31(46)44(32(47)49-34(4,5)6)30-25-17-22(10-11-23(25)14-16-40-30)20-41-29(45)18-26-24(19-38)12-13-28(43-26)42-21-35(36,37)27-9-7-8-15-39-27/h7-17H,18,20-21H2,1-6H3,(H,41,45)(H,42,43)
InChIKeyICHBJDGUDYHFAJ-UHFFFAOYSA-N
XLogP6.64
TPSA159.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.72
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(4-(2-methylpyridin-4-yl)-3-(trifluoromethyl)phenyl)acetamide
CID 58447713
US10251893, Cpd 121
CID 58447758
US10251893, Cpd 79
CID 58447787
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(3-cyano-4-(2-fluoropyridin-4-yl)phenyl)acetamide
CID 58447806
US10251893, Cpd 206
CID 58447811
(3,3-difluoropiperidin-4-yl) N-[[3-(ethylcarbamoylamino)-5-(2-methyl-4-pyridinyl)isoquinolin-8-yl]methyl]carbamate
CID 137655311
1-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 119098966
[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-naphthalen-2-ylmethanone
CID 119098974
1-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-naphthalen-1-ylethanone
CID 119098977
1-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 119098994
2-[2-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile
CID 119098995
3-[2-[4-[[5-[4-Methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]-2-oxoethyl]benzonitrile
CID 119099007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 91497859) is tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2ccc(CNC(=O)Cc3nc(NCC(F)(F)c4ccccn4)ccc3C#N)cc12.
What is the InChIKey of tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ICHBJDGUDYHFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N7O5/c1-33(2,3)48-31(46)44(32(47)49-34(4,5)6)30-25-17-22(10-11-23(25)14-16-40-30)20-41-29(45)18-26-24(19-38)12-13-28(43-26)42-21-35(36,37)27-9-7-8-15-39-27/h7-17H,18,20-21H2,1-6H3,(H,41,45)(H,42,43).
What are the key properties of tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 673.72 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[[[2-[3-cyano-6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-pyridinyl]acetyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 91497859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).