tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate

C31H35FN8O3 — CID 167495250

IUPACtert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate
SMILESCC(C)N(C)c1cc2c(c(CN(C)C(=O)OC(C)(C)C)n1)CN(c1cccc(-c3nncn3-c3ccc(F)cc3)n1)C2=O
InChIInChI=1S/C31H35FN8O3/c1-19(2)38(7)27-15-22-23(25(35-27)17-37(6)30(42)43-31(3,4)5)16-39(29(22)41)26-10-8-9-24(34-26)28-36-33-18-40(28)21-13-11-20(32)12-14-21/h8-15,18-19H,16-17H2,1-7H3
InChIKeyRCQLBOXKZNBTBO-UHFFFAOYSA-N
MW586.67 g/mol
LogP5.24
Rot. Bonds7

About tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate

tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate (PubChem CID 167495250) has the molecular formula C31H35FN8O3 and a molecular weight of 586.67 g/mol. Its IUPAC name is tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate
PubChem CID167495250
Molecular FormulaC31H35FN8O3
Molecular Weight586.67 g/mol
Exact Mass586.28
IUPAC Nametert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate
SMILESCC(C)N(C)c1cc2c(c(CN(C)C(=O)OC(C)(C)C)n1)CN(c1cccc(-c3nncn3-c3ccc(F)cc3)n1)C2=O
InChIInChI=1S/C31H35FN8O3/c1-19(2)38(7)27-15-22-23(25(35-27)17-37(6)30(42)43-31(3,4)5)16-39(29(22)41)26-10-8-9-24(34-26)28-36-33-18-40(28)21-13-11-20(32)12-14-21/h8-15,18-19H,16-17H2,1-7H3
InChIKeyRCQLBOXKZNBTBO-UHFFFAOYSA-N
XLogP5.24
TPSA109.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate
CID 167495119
tert-butyl N-methyl-N-[[2-[6-[4-(1-methylcyclopropyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate
CID 167495239
[2-[6-[4-(4-cyanophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid
CID 175589561
tert-butyl N-[[2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate
CID 167495121
4-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile
CID 167495402
[2-[6-[4-(3,3-difluorocyclobutyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl-methylcarbamic acid
CID 175589575
tert-butyl N-methyl-N-[[6-methyl-1-oxo-2-[6-(4-propyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]carbamate
CID 146610855
4-[6-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 175589663
2-[6-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 167495384
[2-[6-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate
CID 167495145
[6-[methyl(propan-2-yl)amino]-2-[6-[4-(1-methylpyrazol-4-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl N-methylcarbamate
CID 167495261
2-[3-[6-[4-(methylaminomethyl)-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]benzonitrile
CID 167495127

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate (CID 167495250) is tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate is CC(C)N(C)c1cc2c(c(CN(C)C(=O)OC(C)(C)C)n1)CN(c1cccc(-c3nncn3-c3ccc(F)cc3)n1)C2=O.
What is the InChIKey of tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate?
The InChIKey is RCQLBOXKZNBTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O3/c1-19(2)38(7)27-15-22-23(25(35-27)17-37(6)30(42)43-31(3,4)5)16-39(29(22)41)26-10-8-9-24(34-26)28-36-33-18-40(28)21-13-11-20(32)12-14-21/h8-15,18-19H,16-17H2,1-7H3.
What are the key properties of tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate has a molecular weight of 586.67 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[6-[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 167495250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).