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

C24H43F3N4O2S — CID 145011972

IUPAC6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine
SMILESCC(F)(F)C1CCC([C@H]2CCCN2C2NCNC(NCC3CCC(S(C)(=O)=O)CC3)C2F)CC1
InChIInChI=1S/C24H43F3N4O2S/c1-24(26,27)18-9-7-17(8-10-18)20-4-3-13-31(20)23-21(25)22(29-15-30-23)28-14-16-5-11-19(12-6-16)34(2,32)33/h16-23,28-30H,3-15H2,1-2H3/t16?,17?,18?,19?,20-,21?,22?,23?/m1/s1
InChIKeyTWOQTAZFBLUTNV-LWSHSQGRSA-N
MW508.70 g/mol
LogP3.25
Rot. Bonds7

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

6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine (PubChem CID 145011972) has the molecular formula C24H43F3N4O2S and a molecular weight of 508.70 g/mol. Its IUPAC name is 6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine.

Molecular Properties

Compound Name6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine
PubChem CID145011972
Molecular FormulaC24H43F3N4O2S
Molecular Weight508.70 g/mol
Exact Mass508.31
IUPAC Name6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine
SMILESCC(F)(F)C1CCC([C@H]2CCCN2C2NCNC(NCC3CCC(S(C)(=O)=O)CC3)C2F)CC1
InChIInChI=1S/C24H43F3N4O2S/c1-24(26,27)18-9-7-17(8-10-18)20-4-3-13-31(20)23-21(25)22(29-15-30-23)28-14-16-5-11-19(12-6-16)34(2,32)33/h16-23,28-30H,3-15H2,1-2H3/t16?,17?,18?,19?,20-,21?,22?,23?/m1/s1
InChIKeyTWOQTAZFBLUTNV-LWSHSQGRSA-N
XLogP3.25
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.70
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane
CID 145012104
1-cyclopropylsulfonyl-4-methylsulfonylpiperidine
CID 71805701
1-ethyl-4-methylsulfonylcycloheptane
CID 58832068
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 79611466
3-[(cyclopropylamino)methyl]-N-(2-cyclopropylpropan-2-yl)piperidine-1-sulfonamide
CID 106091198
3-(2,2-dimethylpropyl)piperidine-1-sulfonyl iodide
CID 88983075
N-(cyclopentylmethyl)-1-ethylsulfonylpiperidin-4-amine
CID 62069812
1-cyclopropylsulfonyl-3-(methoxymethyl)piperidine
CID 121092342
N-[(2-methylpyrazolidin-3-yl)methyl]-6-(4-methylsulfonylcyclohexyl)piperidin-2-amine
CID 156650298
1-(2-tert-butylcyclohexyl)-N-(cyclopropylmethyl)piperidin-4-amine
CID 115306973
3-(4-methylsulfonylcyclohexyl)-N-(thiolan-2-ylmethyl)cyclohexan-1-amine
CID 166020085
3-(2-methylbutan-2-yl)-1-methylsulfonylpiperidine
CID 146550207

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine?
The IUPAC name of 6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine (CID 145011972) is 6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine.
What is the SMILES notation for 6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine?
The canonical SMILES for 6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine is CC(F)(F)C1CCC([C@H]2CCCN2C2NCNC(NCC3CCC(S(C)(=O)=O)CC3)C2F)CC1.
What is the InChIKey of 6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine?
The InChIKey is TWOQTAZFBLUTNV-LWSHSQGRSA-N. The full InChI is InChI=1S/C24H43F3N4O2S/c1-24(26,27)18-9-7-17(8-10-18)20-4-3-13-31(20)23-21(25)22(29-15-30-23)28-14-16-5-11-19(12-6-16)34(2,32)33/h16-23,28-30H,3-15H2,1-2H3/t16?,17?,18?,19?,20-,21?,22?,23?/m1/s1.
What are the key properties of 6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine?
6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine has a molecular weight of 508.70 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylsulfonylcyclohexyl)methyl]-1,3-diazinan-4-amine is sourced from PubChem (CID 145011972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).