ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol

C32H35F3N6O3S — CID 164871494

About ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol

ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol (PubChem CID 164871494) has the molecular formula C32H35F3N6O3S and a molecular weight of 640.73 g/mol. Its IUPAC name is ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol.

Molecular Properties

• Compound Name: ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol
• PubChem CID: 164871494
• Molecular Formula: C32H35F3N6O3S
• Molecular Weight: 640.73 g/mol
• Exact Mass: 640.24
• IUPAC Name: ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol
• SMILES: CC.N#Cc1cc2c(c(-c3ccnc4cc(Cn5ncc(C6(C(F)(F)F)CC6)cc5=O)sc34)c1)NCCO2.OCC1CCCN1
• InChI: InChI=1S/C25H18F3N5O2S.C5H11NO.C2H6/c26-25(27,28)24(2-3-24)15-9-21(34)33(32-12-15)13-16-10-19-23(36-16)17(1-4-30-19)18-7-14(11-29)8-20-22(18)31-5-6-35-20;7-4-5-2-1-3-6-5;1-2/h1,4,7-10,12,31H,2-3,5-6,13H2;5-7H,1-4H2;1-2H3
• InChIKey: DFTSOUWFJJPJIF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 125.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.73
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol?

The IUPAC name of ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol (CID 164871494) is ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol.

What is the SMILES notation for ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol?

The canonical SMILES for ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol is CC.N#Cc1cc2c(c(-c3ccnc4cc(Cn5ncc(C6(C(F)(F)F)CC6)cc5=O)sc34)c1)NCCO2.OCC1CCCN1.

What is the InChIKey of ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol?

The InChIKey is DFTSOUWFJJPJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2S.C5H11NO.C2H6/c26-25(27,28)24(2-3-24)15-9-21(34)33(32-12-15)13-16-10-19-23(36-16)17(1-4-30-19)18-7-14(11-29)8-20-22(18)31-5-6-35-20;7-4-5-2-1-3-6-5;1-2/h1,4,7-10,12,31H,2-3,5-6,13H2;5-7H,1-4H2;1-2H3.

What are the key properties of ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol?

ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol has a molecular weight of 640.73 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[2-[[6-oxo-4-[1-(trifluoromethyl)cyclopropyl]pyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile;pyrrolidin-2-ylmethanol is sourced from PubChem (CID 164871494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).