4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile

C32H29F3N6O4S — CID 164871322

IUPAC4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile
SMILESCN1C[C@@H](N2C(=O)COc3cc(C#N)cc(-c4ccnc5cc(Cn6ncc(C7(C(F)(F)F)CC7)cc6=O)sc45)c32)C[C@]1(C)CO
InChIInChI=1S/C32H29F3N6O4S/c1-30(17-42)11-20(14-39(30)2)41-27(44)16-45-25-8-18(12-36)7-23(28(25)41)22-3-6-37-24-10-21(46-29(22)24)15-40-26(43)9-19(13-38-40)31(4-5-31)32(33,34)35/h3,6-10,13,20,42H,4-5,11,14-17H2,1-2H3/t20-,30+/m0/s1
InChIKeyJYTXDSPCMHOKOX-WENCNXQZSA-N
MW650.68 g/mol
LogP4.21
Rot. Bonds6

About 4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile

4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile (PubChem CID 164871322) has the molecular formula C32H29F3N6O4S and a molecular weight of 650.68 g/mol. Its IUPAC name is 4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile.

Molecular Properties

Compound Name4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile
PubChem CID164871322
Molecular FormulaC32H29F3N6O4S
Molecular Weight650.68 g/mol
Exact Mass650.19
IUPAC Name4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile
SMILESCN1C[C@@H](N2C(=O)COc3cc(C#N)cc(-c4ccnc5cc(Cn6ncc(C7(C(F)(F)F)CC7)cc6=O)sc45)c32)C[C@]1(C)CO
InChIInChI=1S/C32H29F3N6O4S/c1-30(17-42)11-20(14-39(30)2)41-27(44)16-45-25-8-18(12-36)7-23(28(25)41)22-3-6-37-24-10-21(46-29(22)24)15-40-26(43)9-19(13-38-40)31(4-5-31)32(33,34)35/h3,6-10,13,20,42H,4-5,11,14-17H2,1-2H3/t20-,30+/m0/s1
InChIKeyJYTXDSPCMHOKOX-WENCNXQZSA-N
XLogP4.21
TPSA124.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.68
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile?
The IUPAC name of 4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile (CID 164871322) is 4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile.
What is the SMILES notation for 4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile?
The canonical SMILES for 4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile is CN1C[C@@H](N2C(=O)COc3cc(C#N)cc(-c4ccnc5cc(Cn6ncc(C7(C(F)(F)F)CC7)cc6=O)sc45)c32)C[C@]1(C)CO.
What is the InChIKey of 4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile?
The InChIKey is JYTXDSPCMHOKOX-WENCNXQZSA-N. The full InChI is InChI=1S/C32H29F3N6O4S/c1-30(17-42)11-20(14-39(30)2)41-27(44)16-45-25-8-18(12-36)7-23(28(25)41)22-3-6-37-24-10-21(46-29(22)24)15-40-26(43)9-19(13-38-40)31(4-5-31)32(33,34)35/h3,6-10,13,20,42H,4-5,11,14-17H2,1-2H3/t20-,30+/m0/s1.
What are the key properties of 4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile?
4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile has a molecular weight of 650.68 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5R)-5-(hydroxymethyl)-1,5-dimethylpyrrolidin-3-yl]-3-oxo-5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,4-benzoxazine-7-carbonitrile is sourced from PubChem (CID 164871322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).