2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine

C16H20F3N5O2S — CID 175882391

IUPAC2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC12CNC(S(=O)(=O)CC(F)(F)F)C1CCN(c1ncc3cc[nH]c3n1)C2
InChIInChI=1S/C16H20F3N5O2S/c1-15-7-22-13(27(25,26)9-16(17,18)19)11(15)3-5-24(8-15)14-21-6-10-2-4-20-12(10)23-14/h2,4,6,11,13,22H,3,5,7-9H2,1H3,(H,20,21,23)
InChIKeySJMYHKVVYORZCT-UHFFFAOYSA-N
MW403.43 g/mol
LogP1.70
Rot. Bonds3

About 2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine

2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 175882391) has the molecular formula C16H20F3N5O2S and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID175882391
Molecular FormulaC16H20F3N5O2S
Molecular Weight403.43 g/mol
Exact Mass403.13
IUPAC Name2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC12CNC(S(=O)(=O)CC(F)(F)F)C1CCN(c1ncc3cc[nH]c3n1)C2
InChIInChI=1S/C16H20F3N5O2S/c1-15-7-22-13(27(25,26)9-16(17,18)19)11(15)3-5-24(8-15)14-21-6-10-2-4-20-12(10)23-14/h2,4,6,11,13,22H,3,5,7-9H2,1H3,(H,20,21,23)
InChIKeySJMYHKVVYORZCT-UHFFFAOYSA-N
XLogP1.70
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 78320046
N-[3-(butylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 78320048
N-methyl-N-[(7R)-5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911480
N-methyl-N-[(7R)-5-propylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911566
N-[(7R)-5-ethylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911587
N-[3-(ethylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 137661888
US10966980, Example 195
CID 118868716
US10966980, Example 52
CID 118868718
US10966980, Example 254
CID 118868744
US10966980, Example 239
CID 118868746
US10966980, Example 260
CID 118868783
US10966980, Example 187
CID 118868786

Frequently Asked Questions

What is the IUPAC name of 2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 175882391) is 2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine is CC12CNC(S(=O)(=O)CC(F)(F)F)C1CCN(c1ncc3cc[nH]c3n1)C2.
What is the InChIKey of 2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is SJMYHKVVYORZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O2S/c1-15-7-22-13(27(25,26)9-16(17,18)19)11(15)3-5-24(8-15)14-21-6-10-2-4-20-12(10)23-14/h2,4,6,11,13,22H,3,5,7-9H2,1H3,(H,20,21,23).
What are the key properties of 2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine?
2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 403.43 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3a-methyl-1-(2,2,2-trifluoroethylsulfonyl)-2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 175882391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).