tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C32H38ClFN8O3 — CID 160988382

IUPACtert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCc1cnc2ccc(-c3nn(C4CCCCO4)c4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C6)c(C)nc34)c(Cl)c2n1
InChIInChI=1S/C32H38ClFN8O3/c1-16-15-35-20-11-10-19(24(33)27(20)36-16)26-28-30(42(40-26)23-8-6-7-13-44-23)39-29(17(2)37-28)41-18-9-12-22(41)25(34)21(14-18)38-31(43)45-32(3,4)5/h10-11,15,18,21-23,25H,6-9,12-14H2,1-5H3,(H,38,43)/t18-,21-,22+,23?,25-/m0/s1
InChIKeyZWYKRFIKHAEEBL-KBSHKVCTSA-N
MW637.16 g/mol
LogP6.38
Rot. Bonds4

About tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 160988382) has the molecular formula C32H38ClFN8O3 and a molecular weight of 637.16 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID160988382
Molecular FormulaC32H38ClFN8O3
Molecular Weight637.16 g/mol
Exact Mass636.27
IUPAC Nametert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCc1cnc2ccc(-c3nn(C4CCCCO4)c4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C6)c(C)nc34)c(Cl)c2n1
InChIInChI=1S/C32H38ClFN8O3/c1-16-15-35-20-11-10-19(24(33)27(20)36-16)26-28-30(42(40-26)23-8-6-7-13-44-23)39-29(17(2)37-28)41-18-9-12-22(41)25(34)21(14-18)38-31(43)45-32(3,4)5/h10-11,15,18,21-23,25H,6-9,12-14H2,1-5H3,(H,38,43)/t18-,21-,22+,23?,25-/m0/s1
InChIKeyZWYKRFIKHAEEBL-KBSHKVCTSA-N
XLogP6.38
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.16
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)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

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US10894784, Example 122.01
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US11466016, Example 136
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CID 137490154
tert-butyl N-[(3S,4S)-8-[5-chloro-3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[4,5-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
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tert-butyl N-[(3S,4S)-8-[3-(3-chloro-2-fluoro-4-pyridinyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 150510931
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
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 160988382) is tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate is Cc1cnc2ccc(-c3nn(C4CCCCO4)c4nc(N5[C@H]6CC[C@@H]5[C@@H](F)[C@@H](NC(=O)OC(C)(C)C)C6)c(C)nc34)c(Cl)c2n1.
What is the InChIKey of tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is ZWYKRFIKHAEEBL-KBSHKVCTSA-N. The full InChI is InChI=1S/C32H38ClFN8O3/c1-16-15-35-20-11-10-19(24(33)27(20)36-16)26-28-30(42(40-26)23-8-6-7-13-44-23)39-29(17(2)37-28)41-18-9-12-22(41)25(34)21(14-18)38-31(43)45-32(3,4)5/h10-11,15,18,21-23,25H,6-9,12-14H2,1-5H3,(H,38,43)/t18-,21-,22+,23?,25-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 637.16 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,3S,5S)-8-[3-(5-chloro-3-methylquinoxalin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 160988382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).