benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

C36H35ClFN7O4 — CID 164860366

IUPACbenzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
SMILESO=C(NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5cc[nH]c(=O)c5Cl)nn(C5CCCCO5)c4n3)C[C@@H]21)OCc1ccccc1
InChIInChI=1S/C36H35ClFN7O4/c37-30-23(13-15-39-34(30)46)31-32-33(45(43-31)29-12-6-7-17-48-29)42-28(18-40-32)44-16-14-24-26(19-44)36(24,25-10-4-5-11-27(25)38)21-41-35(47)49-20-22-8-2-1-3-9-22/h1-5,8-11,13,15,18,24,26,29H,6-7,12,14,16-17,19-21H2,(H,39,46)(H,41,47)/t24-,26+,29?,36-/m1/s1
InChIKeyAFDYKJGETTXRIA-WOQHBYJZSA-N
MW684.17 g/mol
LogP5.99
Rot. Bonds8

About benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (PubChem CID 164860366) has the molecular formula C36H35ClFN7O4 and a molecular weight of 684.17 g/mol. Its IUPAC name is benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
PubChem CID164860366
Molecular FormulaC36H35ClFN7O4
Molecular Weight684.17 g/mol
Exact Mass683.24
IUPAC Namebenzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
SMILESO=C(NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5cc[nH]c(=O)c5Cl)nn(C5CCCCO5)c4n3)C[C@@H]21)OCc1ccccc1
InChIInChI=1S/C36H35ClFN7O4/c37-30-23(13-15-39-34(30)46)31-32-33(45(43-31)29-12-6-7-17-48-29)42-28(18-40-32)44-16-14-24-26(19-44)36(24,25-10-4-5-11-27(25)38)21-41-35(47)49-20-22-8-2-1-3-9-22/h1-5,8-11,13,15,18,24,26,29H,6-7,12,14,16-17,19-21H2,(H,39,46)(H,41,47)/t24-,26+,29?,36-/m1/s1
InChIKeyAFDYKJGETTXRIA-WOQHBYJZSA-N
XLogP5.99
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.17
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (CID 164860366) is benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate is O=C(NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(-c5cc[nH]c(=O)c5Cl)nn(C5CCCCO5)c4n3)C[C@@H]21)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?
The InChIKey is AFDYKJGETTXRIA-WOQHBYJZSA-N. The full InChI is InChI=1S/C36H35ClFN7O4/c37-30-23(13-15-39-34(30)46)31-32-33(45(43-31)29-12-6-7-17-48-29)42-28(18-40-32)44-16-14-24-26(19-44)36(24,25-10-4-5-11-27(25)38)21-41-35(47)49-20-22-8-2-1-3-9-22/h1-5,8-11,13,15,18,24,26,29H,6-7,12,14,16-17,19-21H2,(H,39,46)(H,41,47)/t24-,26+,29?,36-/m1/s1.
What are the key properties of benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?
benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate has a molecular weight of 684.17 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(1S,6R,7R)-3-[3-(3-chloro-2-oxo-1H-pyridin-4-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate is sourced from PubChem (CID 164860366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).