benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate

C25H24ClFN6O2 — CID 142311705

IUPACbenzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
SMILESO=C(NCC1(F)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1)OCc1ccccc1
InChIInChI=1S/C25H24ClFN6O2/c26-19-9-5-4-8-18(19)21-22-23(32-31-21)30-20(14-28-22)33-12-10-25(27,11-13-33)16-29-24(34)35-15-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,29,34)(H,30,31,32)
InChIKeyBFABHKZUPOUKRX-UHFFFAOYSA-N
MW494.96 g/mol
LogP4.91
Rot. Bonds6

About benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate

benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate (PubChem CID 142311705) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
PubChem CID142311705
Molecular FormulaC25H24ClFN6O2
Molecular Weight494.96 g/mol
Exact Mass494.16
IUPAC Namebenzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
SMILESO=C(NCC1(F)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1)OCc1ccccc1
InChIInChI=1S/C25H24ClFN6O2/c26-19-9-5-4-8-18(19)21-22-23(32-31-21)30-20(14-28-22)33-12-10-25(27,11-13-33)16-29-24(34)35-15-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,29,34)(H,30,31,32)
InChIKeyBFABHKZUPOUKRX-UHFFFAOYSA-N
XLogP4.91
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate (CID 142311705) is benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate is O=C(NCC1(F)CCN(c2cnc3c(-c4ccccc4Cl)[nH]nc3n2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
The InChIKey is BFABHKZUPOUKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c26-19-9-5-4-8-18(19)21-22-23(32-31-21)30-20(14-28-22)33-12-10-25(27,11-13-33)16-29-24(34)35-15-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,29,34)(H,30,31,32).
What are the key properties of benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate?
benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate has a molecular weight of 494.96 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 142311705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).