(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine

C18H22F2N4O2S2 — CID 54674122

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1CCS[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C18H22F2N4O2S2/c1-28(25,26)24-9-11-8-23(10-17(11)22-24)13-4-5-27-18(16(21)7-13)14-6-12(19)2-3-15(14)20/h2-3,6,9,13,16,18H,4-5,7-8,10,21H2,1H3/t13-,16-,18+/m0/s1
InChIKeyPDTMGCHVHVHPJV-QANKJYHBSA-N
MW428.53 g/mol
LogP2.25
Rot. Bonds3

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine (PubChem CID 54674122) has the molecular formula C18H22F2N4O2S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine
PubChem CID54674122
Molecular FormulaC18H22F2N4O2S2
Molecular Weight428.53 g/mol
Exact Mass428.12
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine
SMILESCS(=O)(=O)n1cc2c(n1)CN([C@H]1CCS[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C18H22F2N4O2S2/c1-28(25,26)24-9-11-8-23(10-17(11)22-24)13-4-5-27-18(16(21)7-13)14-6-12(19)2-3-15(14)20/h2-3,6,9,13,16,18H,4-5,7-8,10,21H2,1H3/t13-,16-,18+/m0/s1
InChIKeyPDTMGCHVHVHPJV-QANKJYHBSA-N
XLogP2.25
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine (CID 54674122) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine is CS(=O)(=O)n1cc2c(n1)CN([C@H]1CCS[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine?
The InChIKey is PDTMGCHVHVHPJV-QANKJYHBSA-N. The full InChI is InChI=1S/C18H22F2N4O2S2/c1-28(25,26)24-9-11-8-23(10-17(11)22-24)13-4-5-27-18(16(21)7-13)14-6-12(19)2-3-15(14)20/h2-3,6,9,13,16,18H,4-5,7-8,10,21H2,1H3/t13-,16-,18+/m0/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine has a molecular weight of 428.53 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine is sourced from PubChem (CID 54674122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).