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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

C29H27ClFN7O2 — CID 151276615

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbenzyl 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
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5[C@H](F)[C@H](NC(=O)OCc5ccccc5)C6)cnc34)ccc2n1
InChIInChI=1S/C29H27ClFN7O2/c1-37-14-20-21(36-37)9-8-18(25(20)30)19-12-33-28-27(19)32-13-24(35-28)38-17-7-10-23(38)26(31)22(11-17)34-29(39)40-15-16-5-3-2-4-6-16/h2-6,8-9,12-14,17,22-23,26H,7,10-11,15H2,1H3,(H,33,35)(H,34,39)/t17-,22-,23+,26-/m1/s1
InChIKeyNXMDATWKWFZIBV-TYMJSLGFSA-N
MW560.03 g/mol
LogP5.54
Rot. Bonds5

About 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

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 (PubChem CID 151276615) has the molecular formula C29H27ClFN7O2 and a molecular weight of 560.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameBenzyl 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
PubChem CID151276615
Molecular FormulaC29H27ClFN7O2
Molecular Weight560.03 g/mol
Exact Mass559.19
IUPAC Namebenzyl 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
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5[C@H](F)[C@H](NC(=O)OCc5ccccc5)C6)cnc34)ccc2n1
InChIInChI=1S/C29H27ClFN7O2/c1-37-14-20-21(36-37)9-8-18(25(20)30)19-12-33-28-27(19)32-13-24(35-28)38-17-7-10-23(38)26(31)22(11-17)34-29(39)40-15-16-5-3-2-4-6-16/h2-6,8-9,12-14,17,22-23,26H,7,10-11,15H2,1H3,(H,33,35)(H,34,39)/t17-,22-,23+,26-/m1/s1
InChIKeyNXMDATWKWFZIBV-TYMJSLGFSA-N
XLogP5.54
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.03
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@@H]6CC[C@H]5[C@H](F)[C@H](NC(=O)OCc5ccccc5)C6)cnc34)ccc2n1.
What is the InChIKey of 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?
The InChIKey is NXMDATWKWFZIBV-TYMJSLGFSA-N. The full InChI is InChI=1S/C29H27ClFN7O2/c1-37-14-20-21(36-37)9-8-18(25(20)30)19-12-33-28-27(19)32-13-24(35-28)38-17-7-10-23(38)26(31)22(11-17)34-29(39)40-15-16-5-3-2-4-6-16/h2-6,8-9,12-14,17,22-23,26H,7,10-11,15H2,1H3,(H,33,35)(H,34,39)/t17-,22-,23+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 560.03 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151276615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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