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

C29H27ClFN7O2 — CID 148712421

IUPACbenzyl 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
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-/m0/s1
InChIKeyNXMDATWKWFZIBV-IRJLPVGZSA-N
MW560.03 g/mol
LogP5.54
Rot. Bonds5

About 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

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 (PubChem CID 148712421) has the molecular formula C29H27ClFN7O2 and a molecular weight of 560.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID148712421
Molecular FormulaC29H27ClFN7O2
Molecular Weight560.03 g/mol
Exact Mass559.19
IUPAC Namebenzyl 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
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-/m0/s1
InChIKeyNXMDATWKWFZIBV-IRJLPVGZSA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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-[(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?
The InChIKey is NXMDATWKWFZIBV-IRJLPVGZSA-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-/m0/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 148712421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).