benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C27H34F2N6O3 — CID 170947472

IUPACbenzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESO=C(NC1CCC(F)(F)CC1)N1CCn2nc(N3C4CCC3CN(C(=O)OCc3ccccc3)C4)cc2C1
InChIInChI=1S/C27H34F2N6O3/c28-27(29)10-8-20(9-11-27)30-25(36)32-12-13-34-23(17-32)14-24(31-34)35-21-6-7-22(35)16-33(15-21)26(37)38-18-19-4-2-1-3-5-19/h1-5,14,20-22H,6-13,15-18H2,(H,30,36)
InChIKeyTXRIACMHBWMOCU-UHFFFAOYSA-N
MW528.60 g/mol
LogP3.98
Rot. Bonds4

About benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 170947472) has the molecular formula C27H34F2N6O3 and a molecular weight of 528.60 g/mol. Its IUPAC name is benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID170947472
Molecular FormulaC27H34F2N6O3
Molecular Weight528.60 g/mol
Exact Mass528.27
IUPAC Namebenzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESO=C(NC1CCC(F)(F)CC1)N1CCn2nc(N3C4CCC3CN(C(=O)OCc3ccccc3)C4)cc2C1
InChIInChI=1S/C27H34F2N6O3/c28-27(29)10-8-20(9-11-27)30-25(36)32-12-13-34-23(17-32)14-24(31-34)35-21-6-7-22(35)16-33(15-21)26(37)38-18-19-4-2-1-3-5-19/h1-5,14,20-22H,6-13,15-18H2,(H,30,36)
InChIKeyTXRIACMHBWMOCU-UHFFFAOYSA-N
XLogP3.98
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 170947472) is benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is O=C(NC1CCC(F)(F)CC1)N1CCn2nc(N3C4CCC3CN(C(=O)OCc3ccccc3)C4)cc2C1.
What is the InChIKey of benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is TXRIACMHBWMOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O3/c28-27(29)10-8-20(9-11-27)30-25(36)32-12-13-34-23(17-32)14-24(31-34)35-21-6-7-22(35)16-33(15-21)26(37)38-18-19-4-2-1-3-5-19/h1-5,14,20-22H,6-13,15-18H2,(H,30,36).
What are the key properties of benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 528.60 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-[5-[(4,4-difluorocyclohexyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 170947472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).