4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide

C28H35N7O2S — CID 138725459

IUPAC4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide
SMILESCc1c(-c2[nH]c3ccc(N4C[C@H]5C[C@@H]4CN5C4CCS(=O)(=O)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H35N7O2S/c1-16(2)25-26(22-14-35-28(29-15-30-35)18(4)17(22)3)31-23-5-6-24(32-27(23)25)34-13-20-11-21(34)12-33(20)19-7-9-38(36,37)10-8-19/h5-6,14-16,19-21,31H,7-13H2,1-4H3/t20-,21-/m1/s1
InChIKeyJLAMZTPWEVOINH-NHCUHLMSSA-N
MW533.70 g/mol
LogP3.85
Rot. Bonds4

About 4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide

4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide (PubChem CID 138725459) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is 4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide
PubChem CID138725459
Molecular FormulaC28H35N7O2S
Molecular Weight533.70 g/mol
Exact Mass533.26
IUPAC Name4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide
SMILESCc1c(-c2[nH]c3ccc(N4C[C@H]5C[C@@H]4CN5C4CCS(=O)(=O)CC4)nc3c2C(C)C)cn2ncnc2c1C
InChIInChI=1S/C28H35N7O2S/c1-16(2)25-26(22-14-35-28(29-15-30-35)18(4)17(22)3)31-23-5-6-24(32-27(23)25)34-13-20-11-21(34)12-33(20)19-7-9-38(36,37)10-8-19/h5-6,14-16,19-21,31H,7-13H2,1-4H3/t20-,21-/m1/s1
InChIKeyJLAMZTPWEVOINH-NHCUHLMSSA-N
XLogP3.85
TPSA99.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide (CID 138725459) is 4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide is Cc1c(-c2[nH]c3ccc(N4C[C@H]5C[C@@H]4CN5C4CCS(=O)(=O)CC4)nc3c2C(C)C)cn2ncnc2c1C.
What is the InChIKey of 4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide?
The InChIKey is JLAMZTPWEVOINH-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H35N7O2S/c1-16(2)25-26(22-14-35-28(29-15-30-35)18(4)17(22)3)31-23-5-6-24(32-27(23)25)34-13-20-11-21(34)12-33(20)19-7-9-38(36,37)10-8-19/h5-6,14-16,19-21,31H,7-13H2,1-4H3/t20-,21-/m1/s1.
What are the key properties of 4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide?
4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide has a molecular weight of 533.70 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R)-5-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]thiane 1,1-dioxide is sourced from PubChem (CID 138725459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).