[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone

C28H47F2N5O3 — CID 165120947

About [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone

[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone (PubChem CID 165120947) has the molecular formula C28H47F2N5O3 and a molecular weight of 539.71 g/mol. Its IUPAC name is [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone.

Molecular Properties

• Compound Name: [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone
• PubChem CID: 165120947
• Molecular Formula: C28H47F2N5O3
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.36
• IUPAC Name: [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone
• SMILES: CNCCN(C)Cc1nn2c(c1C1CCC(COC)(COC)CC1)CN(C(=O)C1CCC(F)(F)CC1)CC2
• InChI: InChI=1S/C28H47F2N5O3/c1-31-13-14-33(2)17-23-25(21-5-9-27(10-6-21,19-37-3)20-38-4)24-18-34(15-16-35(24)32-23)26(36)22-7-11-28(29,30)12-8-22/h21-22,31H,5-20H2,1-4H3
• InChIKey: CHTHXRVYSZGWIH-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone?

The IUPAC name of [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone (CID 165120947) is [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone.

What is the SMILES notation for [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone?

The canonical SMILES for [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone is CNCCN(C)Cc1nn2c(c1C1CCC(COC)(COC)CC1)CN(C(=O)C1CCC(F)(F)CC1)CC2.

What is the InChIKey of [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone?

The InChIKey is CHTHXRVYSZGWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47F2N5O3/c1-31-13-14-33(2)17-23-25(21-5-9-27(10-6-21,19-37-3)20-38-4)24-18-34(15-16-35(24)32-23)26(36)22-7-11-28(29,30)12-8-22/h21-22,31H,5-20H2,1-4H3.

What are the key properties of [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone?

[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone has a molecular weight of 539.71 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone is sourced from PubChem (CID 165120947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).