2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine

C22H33F2N3O3S — CID 123607002

IUPAC2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine
SMILESCC(C)CS(=O)(=O)N1CCCC2CN(C3COC(c4cc(F)ccc4F)C(N)C3)CC21
InChIInChI=1S/C22H33F2N3O3S/c1-14(2)13-31(28,29)27-7-3-4-15-10-26(11-21(15)27)17-9-20(25)22(30-12-17)18-8-16(23)5-6-19(18)24/h5-6,8,14-15,17,20-22H,3-4,7,9-13,25H2,1-2H3
InChIKeyMLABVQNCSKKOCJ-UHFFFAOYSA-N
MW457.59 g/mol
LogP2.50
Rot. Bonds5

About 2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine

2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine (PubChem CID 123607002) has the molecular formula C22H33F2N3O3S and a molecular weight of 457.59 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine
PubChem CID123607002
Molecular FormulaC22H33F2N3O3S
Molecular Weight457.59 g/mol
Exact Mass457.22
IUPAC Name2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine
SMILESCC(C)CS(=O)(=O)N1CCCC2CN(C3COC(c4cc(F)ccc4F)C(N)C3)CC21
InChIInChI=1S/C22H33F2N3O3S/c1-14(2)13-31(28,29)27-7-3-4-15-10-26(11-21(15)27)17-9-20(25)22(30-12-17)18-8-16(23)5-6-19(18)24/h5-6,8,14-15,17,20-22H,3-4,7,9-13,25H2,1-2H3
InChIKeyMLABVQNCSKKOCJ-UHFFFAOYSA-N
XLogP2.50
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine with MolForge

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Related Compounds

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CID 73673008
2-(2,5-Difluorophenyl)-5-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)oxan-3-amine
CID 123326923
(3S,4R)-4-(4-benzylpiperidin-1-yl)-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide
CID 51359891
Garvagliptin
CID 73602843
(2R,3S,5R)-5-(4-cyclopentylsulfonyl-2,3,5,6-tetrahydropyrrolo[3,2-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 73671829
(2R,3S,5R)-5-(5-cyclopropylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 73671938
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine
CID 73672056
(2R,3S,5R)-5-(8-cyclopropylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 73672058
(2R,3S,5R)-5-(6-cyclopropylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 73672061
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(6-propan-2-ylsulfonyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)oxan-3-amine
CID 73672166
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-[6-(2-methylpropylsulfonyl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]oxan-3-amine
CID 73672167

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine?
The IUPAC name of 2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine (CID 123607002) is 2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine.
What is the SMILES notation for 2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine?
The canonical SMILES for 2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine is CC(C)CS(=O)(=O)N1CCCC2CN(C3COC(c4cc(F)ccc4F)C(N)C3)CC21.
What is the InChIKey of 2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine?
The InChIKey is MLABVQNCSKKOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2N3O3S/c1-14(2)13-31(28,29)27-7-3-4-15-10-26(11-21(15)27)17-9-20(25)22(30-12-17)18-8-16(23)5-6-19(18)24/h5-6,8,14-15,17,20-22H,3-4,7,9-13,25H2,1-2H3.
What are the key properties of 2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine?
2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine has a molecular weight of 457.59 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-5-[1-(2-methylpropylsulfonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]oxan-3-amine is sourced from PubChem (CID 123607002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).