benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C29H27Cl2FN8O2 — CID 163498051

IUPACbenzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCc1nc2c(-c3ccc4nn(C)c(Cl)c4c3Cl)[nH]nc2nc1N1C2CC[C@@H]1[C@@H](F)[C@@H](NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C29H27Cl2FN8O2/c1-14-28(35-27-25(33-14)24(36-37-27)17-9-10-18-21(22(17)30)26(31)39(2)38-18)40-16-8-11-20(40)23(32)19(12-16)34-29(41)42-13-15-6-4-3-5-7-15/h3-7,9-10,16,19-20,23H,8,11-13H2,1-2H3,(H,34,41)(H,35,36,37)/t16?,19-,20+,23-/m0/s1
InChIKeyCSJZSGPUALGKIK-PGLPPFGFSA-N
MW609.49 g/mol
LogP5.90
Rot. Bonds5

About benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate

benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 163498051) has the molecular formula C29H27Cl2FN8O2 and a molecular weight of 609.49 g/mol. Its IUPAC name is benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID163498051
Molecular FormulaC29H27Cl2FN8O2
Molecular Weight609.49 g/mol
Exact Mass608.16
IUPAC Namebenzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCc1nc2c(-c3ccc4nn(C)c(Cl)c4c3Cl)[nH]nc2nc1N1C2CC[C@@H]1[C@@H](F)[C@@H](NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C29H27Cl2FN8O2/c1-14-28(35-27-25(33-14)24(36-37-27)17-9-10-18-21(22(17)30)26(31)39(2)38-18)40-16-8-11-20(40)23(32)19(12-16)34-29(41)42-13-15-6-4-3-5-7-15/h3-7,9-10,16,19-20,23H,8,11-13H2,1-2H3,(H,34,41)(H,35,36,37)/t16?,19-,20+,23-/m0/s1
InChIKeyCSJZSGPUALGKIK-PGLPPFGFSA-N
XLogP5.90
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.49
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate with MolForge

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Related Compounds

US11466016, Example 103
CID 155673156
US11466016, Example 93
CID 155673159
US11466016, Example 102
CID 155673173
US11466016, Example 85
CID 155673180
US11466016, Example 80
CID 155673198
US11466016, Example 88
CID 156245431
benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
CID 142311705
benzyl N-[(1R,2S,3S,5S)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 148712421
benzyl N-[(1R,2S,3S,5S)-8-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 148875317
benzyl N-[(1S,2R,3R,5R)-8-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 151276615
tert-butyl N-[(3R,4S)-1-[3-(4-chloro-2-methylindazol-5-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-fluoropiperidin-4-yl]carbamate
CID 155673143
tert-butyl N-[(1R,2S,3S,5S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-(hydroxymethyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 155673148

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 163498051) is benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate is Cc1nc2c(-c3ccc4nn(C)c(Cl)c4c3Cl)[nH]nc2nc1N1C2CC[C@@H]1[C@@H](F)[C@@H](NC(=O)OCc1ccccc1)C2.
What is the InChIKey of benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is CSJZSGPUALGKIK-PGLPPFGFSA-N. The full InChI is InChI=1S/C29H27Cl2FN8O2/c1-14-28(35-27-25(33-14)24(36-37-27)17-9-10-18-21(22(17)30)26(31)39(2)38-18)40-16-8-11-20(40)23(32)19(12-16)34-29(41)42-13-15-6-4-3-5-7-15/h3-7,9-10,16,19-20,23H,8,11-13H2,1-2H3,(H,34,41)(H,35,36,37)/t16?,19-,20+,23-/m0/s1.
What are the key properties of benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 609.49 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S,3S)-8-[3-(3,4-dichloro-2-methylindazol-5-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 163498051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).