2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C25H29F6N3O3S — CID 139502991

IUPAC2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCc1nc(CN2CC3CCC(C2)N3S(C)(=O)=O)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C25H29F6N3O3S/c1-4-22-21(20-9-5-16(11-15(20)2)23(35,24(26,27)28)25(29,30)31)10-6-17(32-22)12-33-13-18-7-8-19(14-33)34(18)38(3,36)37/h5-6,9-11,18-19,35H,4,7-8,12-14H2,1-3H3
InChIKeyNTFYAXCOGSCQNQ-UHFFFAOYSA-N
MW565.58 g/mol
LogP4.54
Rot. Bonds6

About 2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 139502991) has the molecular formula C25H29F6N3O3S and a molecular weight of 565.58 g/mol. Its IUPAC name is 2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID139502991
Molecular FormulaC25H29F6N3O3S
Molecular Weight565.58 g/mol
Exact Mass565.18
IUPAC Name2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCc1nc(CN2CC3CCC(C2)N3S(C)(=O)=O)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C25H29F6N3O3S/c1-4-22-21(20-9-5-16(11-15(20)2)23(35,24(26,27)28)25(29,30)31)10-6-17(32-22)12-33-13-18-7-8-19(14-33)34(18)38(3,36)37/h5-6,9-11,18-19,35H,4,7-8,12-14H2,1-3H3
InChIKeyNTFYAXCOGSCQNQ-UHFFFAOYSA-N
XLogP4.54
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 139502991) is 2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCc1nc(CN2CC3CCC(C2)N3S(C)(=O)=O)ccc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of 2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is NTFYAXCOGSCQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F6N3O3S/c1-4-22-21(20-9-5-16(11-15(20)2)23(35,24(26,27)28)25(29,30)31)10-6-17(32-22)12-33-13-18-7-8-19(14-33)34(18)38(3,36)37/h5-6,9-11,18-19,35H,4,7-8,12-14H2,1-3H3.
What are the key properties of 2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 565.58 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 139502991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).