(2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine

C21H26F2N4O2S — CID 144979031

IUPAC(2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
SMILESCc1c2c(nn1SC1CCOC1)CN(C1CO[C@H](c3cc(F)ccc3F)C(N)C1)C2
InChIInChI=1S/C21H26F2N4O2S/c1-12-17-8-26(9-20(17)25-27(12)30-15-4-5-28-11-15)14-7-19(24)21(29-10-14)16-6-13(22)2-3-18(16)23/h2-3,6,14-15,19,21H,4-5,7-11,24H2,1H3/t14?,15?,19?,21-/m1/s1
InChIKeyIHBVVBBYKDPSMG-IVWFZZTPSA-N
MW436.53 g/mol
LogP2.93
Rot. Bonds4

About (2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine

(2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine (PubChem CID 144979031) has the molecular formula C21H26F2N4O2S and a molecular weight of 436.53 g/mol. Its IUPAC name is (2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine.

Molecular Properties

Compound Name(2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
PubChem CID144979031
Molecular FormulaC21H26F2N4O2S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Name(2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine
SMILESCc1c2c(nn1SC1CCOC1)CN(C1CO[C@H](c3cc(F)ccc3F)C(N)C1)C2
InChIInChI=1S/C21H26F2N4O2S/c1-12-17-8-26(9-20(17)25-27(12)30-15-4-5-28-11-15)14-7-19(24)21(29-10-14)16-6-13(22)2-3-18(16)23/h2-3,6,14-15,19,21H,4-5,7-11,24H2,1H3/t14?,15?,19?,21-/m1/s1
InChIKeyIHBVVBBYKDPSMG-IVWFZZTPSA-N
XLogP2.93
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine?
The IUPAC name of (2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine (CID 144979031) is (2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine.
What is the SMILES notation for (2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine?
The canonical SMILES for (2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine is Cc1c2c(nn1SC1CCOC1)CN(C1CO[C@H](c3cc(F)ccc3F)C(N)C1)C2.
What is the InChIKey of (2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine?
The InChIKey is IHBVVBBYKDPSMG-IVWFZZTPSA-N. The full InChI is InChI=1S/C21H26F2N4O2S/c1-12-17-8-26(9-20(17)25-27(12)30-15-4-5-28-11-15)14-7-19(24)21(29-10-14)16-6-13(22)2-3-18(16)23/h2-3,6,14-15,19,21H,4-5,7-11,24H2,1H3/t14?,15?,19?,21-/m1/s1.
What are the key properties of (2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine?
(2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine has a molecular weight of 436.53 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,5-difluorophenyl)-5-[3-methyl-2-(oxolan-3-ylsulfanyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]oxan-3-amine is sourced from PubChem (CID 144979031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).