N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine

C22H38F2N4O2 — CID 139456723

About N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine

N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine (PubChem CID 139456723) has the molecular formula C22H38F2N4O2 and a molecular weight of 428.57 g/mol. Its IUPAC name is N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine
• PubChem CID: 139456723
• Molecular Formula: C22H38F2N4O2
• Molecular Weight: 428.57 g/mol
• Exact Mass: 428.30
• IUPAC Name: N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine
• SMILES: CCOCC1(COCC)CCC(c2c(CNCCNC)nn3c2CC(F)(F)C3)CC1
• InChI: InChI=1S/C22H38F2N4O2/c1-4-29-15-21(16-30-5-2)8-6-17(7-9-21)20-18(13-26-11-10-25-3)27-28-14-22(23,24)12-19(20)28/h17,25-26H,4-16H2,1-3H3
• InChIKey: BUENXWAIXBSQDN-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 60.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.57
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine?

The IUPAC name of N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine (CID 139456723) is N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine.

What is the SMILES notation for N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine?

The canonical SMILES for N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine is CCOCC1(COCC)CCC(c2c(CNCCNC)nn3c2CC(F)(F)C3)CC1.

What is the InChIKey of N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine?

The InChIKey is BUENXWAIXBSQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F2N4O2/c1-4-29-15-21(16-30-5-2)8-6-17(7-9-21)20-18(13-26-11-10-25-3)27-28-14-22(23,24)12-19(20)28/h17,25-26H,4-16H2,1-3H3.

What are the key properties of N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine?

N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 428.57 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 139456723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).