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

C21H31F2N3O3S — CID 123626319

IUPAC2-(2,5-difluorophenyl)-5-(1-propan-2-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine
SMILESCC(C)S(=O)(=O)N1CCCC2CN(C3COC(c4cc(F)ccc4F)C(N)C3)CC21
InChIInChI=1S/C21H31F2N3O3S/c1-13(2)30(27,28)26-7-3-4-14-10-25(11-20(14)26)16-9-19(24)21(29-12-16)17-8-15(22)5-6-18(17)23/h5-6,8,13-14,16,19-21H,3-4,7,9-12,24H2,1-2H3
InChIKeyVTCLHXQONGRILE-UHFFFAOYSA-N
MW443.56 g/mol
LogP2.26
Rot. Bonds4

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

2-(2,5-difluorophenyl)-5-(1-propan-2-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine (PubChem CID 123626319) has the molecular formula C21H31F2N3O3S and a molecular weight of 443.56 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-5-(1-propan-2-ylsulfonyl-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-propan-2-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine
PubChem CID123626319
Molecular FormulaC21H31F2N3O3S
Molecular Weight443.56 g/mol
Exact Mass443.21
IUPAC Name2-(2,5-difluorophenyl)-5-(1-propan-2-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine
SMILESCC(C)S(=O)(=O)N1CCCC2CN(C3COC(c4cc(F)ccc4F)C(N)C3)CC21
InChIInChI=1S/C21H31F2N3O3S/c1-13(2)30(27,28)26-7-3-4-14-10-25(11-20(14)26)16-9-19(24)21(29-12-16)17-8-15(22)5-6-18(17)23/h5-6,8,13-14,16,19-21H,3-4,7,9-12,24H2,1-2H3
InChIKeyVTCLHXQONGRILE-UHFFFAOYSA-N
XLogP2.26
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,5-difluorophenyl)-5-(1-propan-2-ylsulfonyl-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

(3R,4S)-4-(4-benzylpiperidin-1-yl)-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide
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Aminopiperidine derivative 1
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-methyl-2,8-diazaspiro[4.5]decan-2-yl)oxan-3-amine
CID 73671942
(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-propan-2-ylsulfonyl-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-propan-2-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine (CID 123626319) is 2-(2,5-difluorophenyl)-5-(1-propan-2-ylsulfonyl-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-propan-2-ylsulfonyl-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-propan-2-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine is CC(C)S(=O)(=O)N1CCCC2CN(C3COC(c4cc(F)ccc4F)C(N)C3)CC21.
What is the InChIKey of 2-(2,5-difluorophenyl)-5-(1-propan-2-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine?
The InChIKey is VTCLHXQONGRILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O3S/c1-13(2)30(27,28)26-7-3-4-14-10-25(11-20(14)26)16-9-19(24)21(29-12-16)17-8-15(22)5-6-18(17)23/h5-6,8,13-14,16,19-21H,3-4,7,9-12,24H2,1-2H3.
What are the key properties of 2-(2,5-difluorophenyl)-5-(1-propan-2-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine?
2-(2,5-difluorophenyl)-5-(1-propan-2-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine has a molecular weight of 443.56 g/mol, XLogP of 2.26, 4 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-propan-2-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine is sourced from PubChem (CID 123626319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).