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

C29H28ClFN8O2 — CID 148875317

IUPACbenzyl 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
SMILESCc1nc2c(-c3ccc4nn(C)cc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C29H28ClFN8O2/c1-15-28(34-27-26(32-15)25(35-36-27)18-9-10-20-19(23(18)30)13-38(2)37-20)39-17-8-11-22(39)24(31)21(12-17)33-29(40)41-14-16-6-4-3-5-7-16/h3-7,9-10,13,17,21-22,24H,8,11-12,14H2,1-2H3,(H,33,40)(H,34,35,36)/t17-,21-,22+,24-/m0/s1
InChIKeyPBZJDOCXRQWNSX-MDTJBUOBSA-N
MW575.05 g/mol
LogP5.24
Rot. Bonds5

About 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

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 (PubChem CID 148875317) has the molecular formula C29H28ClFN8O2 and a molecular weight of 575.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID148875317
Molecular FormulaC29H28ClFN8O2
Molecular Weight575.05 g/mol
Exact Mass574.20
IUPAC Namebenzyl 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
SMILESCc1nc2c(-c3ccc4nn(C)cc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](NC(=O)OCc1ccccc1)C2
InChIInChI=1S/C29H28ClFN8O2/c1-15-28(34-27-26(32-15)25(35-36-27)18-9-10-20-19(23(18)30)13-38(2)37-20)39-17-8-11-22(39)24(31)21(12-17)33-29(40)41-14-16-6-4-3-5-7-16/h3-7,9-10,13,17,21-22,24H,8,11-12,14H2,1-2H3,(H,33,40)(H,34,35,36)/t17-,21-,22+,24-/m0/s1
InChIKeyPBZJDOCXRQWNSX-MDTJBUOBSA-N
XLogP5.24
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.05
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(4S)-3-[6-[[(1R)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 155533930
US11466016, Example 73
CID 155673166
US11466016, Example 81
CID 155673196
US11466016, Example 82
CID 155673204
US11466016, Example 92
CID 155673214
US11466016, Example 78
CID 155673215
US11466016, Example 101
CID 155673216
US11466016, Example 104
CID 156262291
US11466016, Example 79
CID 166177875
US11466016, Example 40
CID 156245336
US11466016, Example 37
CID 156245360
benzyl 4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidine-1-carboxylate
CID 177375630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(-c3ccc4nn(C)cc4c3Cl)[nH]nc2nc1N1[C@H]2CC[C@@H]1[C@@H](F)[C@@H](NC(=O)OCc1ccccc1)C2.
What is the InChIKey of 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?
The InChIKey is PBZJDOCXRQWNSX-MDTJBUOBSA-N. The full InChI is InChI=1S/C29H28ClFN8O2/c1-15-28(34-27-26(32-15)25(35-36-27)18-9-10-20-19(23(18)30)13-38(2)37-20)39-17-8-11-22(39)24(31)21(12-17)33-29(40)41-14-16-6-4-3-5-7-16/h3-7,9-10,13,17,21-22,24H,8,11-12,14H2,1-2H3,(H,33,40)(H,34,35,36)/t17-,21-,22+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 575.05 g/mol, XLogP of 5.24, 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,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 is sourced from PubChem (CID 148875317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).