6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine

C24H44F3N5 — CID 145012055

IUPAC6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine
SMILESCC1CCC(CNC2NCNC(N3CCCC3(C)C3CCC(C(C)(F)F)CC3)C2F)CN1
InChIInChI=1S/C24H44F3N5/c1-16-5-6-17(13-28-16)14-29-21-20(25)22(31-15-30-21)32-12-4-11-23(32,2)18-7-9-19(10-8-18)24(3,26)27/h16-22,28-31H,4-15H2,1-3H3
InChIKeyJSJHGTPPBYMGLM-UHFFFAOYSA-N
MW459.65 g/mol
LogP3.42
Rot. Bonds6

About 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine

6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine (PubChem CID 145012055) has the molecular formula C24H44F3N5 and a molecular weight of 459.65 g/mol. Its IUPAC name is 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine.

Molecular Properties

Compound Name6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine
PubChem CID145012055
Molecular FormulaC24H44F3N5
Molecular Weight459.65 g/mol
Exact Mass459.35
IUPAC Name6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine
SMILESCC1CCC(CNC2NCNC(N3CCCC3(C)C3CCC(C(C)(F)F)CC3)C2F)CN1
InChIInChI=1S/C24H44F3N5/c1-16-5-6-17(13-28-16)14-29-21-20(25)22(31-15-30-21)32-12-4-11-23(32,2)18-7-9-19(10-8-18)24(3,26)27/h16-22,28-31H,4-15H2,1-3H3
InChIKeyJSJHGTPPBYMGLM-UHFFFAOYSA-N
XLogP3.42
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.65
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine?
The IUPAC name of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine (CID 145012055) is 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine.
What is the SMILES notation for 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine?
The canonical SMILES for 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine is CC1CCC(CNC2NCNC(N3CCCC3(C)C3CCC(C(C)(F)F)CC3)C2F)CN1.
What is the InChIKey of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine?
The InChIKey is JSJHGTPPBYMGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44F3N5/c1-16-5-6-17(13-28-16)14-29-21-20(25)22(31-15-30-21)32-12-4-11-23(32,2)18-7-9-19(10-8-18)24(3,26)27/h16-22,28-31H,4-15H2,1-3H3.
What are the key properties of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine?
6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine has a molecular weight of 459.65 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine is sourced from PubChem (CID 145012055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).