tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

C28H34FIN6O3 — CID 164860704

IUPACtert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)C[C@@H]21
InChIInChI=1S/C28H34FIN6O3/c1-27(2,3)39-26(37)32-16-28(18-8-4-5-9-20(18)29)17-11-12-35(15-19(17)28)21-14-31-23-24(30)34-36(25(23)33-21)22-10-6-7-13-38-22/h4-5,8-9,14,17,19,22H,6-7,10-13,15-16H2,1-3H3,(H,32,37)/t17-,19+,22?,28-/m1/s1
InChIKeySFLMKCJNERDTAE-UHHAINSQSA-N
MW648.52 g/mol
LogP5.19
Rot. Bonds5

About tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate

tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (PubChem CID 164860704) has the molecular formula C28H34FIN6O3 and a molecular weight of 648.52 g/mol. Its IUPAC name is tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
PubChem CID164860704
Molecular FormulaC28H34FIN6O3
Molecular Weight648.52 g/mol
Exact Mass648.17
IUPAC Nametert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)C[C@@H]21
InChIInChI=1S/C28H34FIN6O3/c1-27(2,3)39-26(37)32-16-28(18-8-4-5-9-20(18)29)17-11-12-35(15-19(17)28)21-14-31-23-24(30)34-36(25(23)33-21)22-10-6-7-13-38-22/h4-5,8-9,14,17,19,22H,6-7,10-13,15-16H2,1-3H3,(H,32,37)/t17-,19+,22?,28-/m1/s1
InChIKeySFLMKCJNERDTAE-UHHAINSQSA-N
XLogP5.19
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate (CID 164860704) is tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@]1(c2ccccc2F)[C@@H]2CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)C[C@@H]21.
What is the InChIKey of tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?
The InChIKey is SFLMKCJNERDTAE-UHHAINSQSA-N. The full InChI is InChI=1S/C28H34FIN6O3/c1-27(2,3)39-26(37)32-16-28(18-8-4-5-9-20(18)29)17-11-12-35(15-19(17)28)21-14-31-23-24(30)34-36(25(23)33-21)22-10-6-7-13-38-22/h4-5,8-9,14,17,19,22H,6-7,10-13,15-16H2,1-3H3,(H,32,37)/t17-,19+,22?,28-/m1/s1.
What are the key properties of tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate?
tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate has a molecular weight of 648.52 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methyl]carbamate is sourced from PubChem (CID 164860704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).