(7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C26H28F3N7OS — CID 168850708

IUPAC(7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H]1CNCCCN1c1nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(C(F)(F)F)n1
InChIInChI=1S/C26H28F3N7OS/c1-14-13-32-9-4-10-36(14)24-33-17(11-19(34-24)26(27,28)29)21-15-5-2-7-25(22(15)35-37-21)8-3-6-18-20(25)16(12-30)23(31)38-18/h11,14,32H,2-10,13,31H2,1H3/t14-,25-/m0/s1
InChIKeyWWHLVKSOKMMRAL-SXBQZSJRSA-N
MW543.62 g/mol
LogP4.81
Rot. Bonds2

About (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850708) has the molecular formula C26H28F3N7OS and a molecular weight of 543.62 g/mol. Its IUPAC name is (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

Compound Name(7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID168850708
Molecular FormulaC26H28F3N7OS
Molecular Weight543.62 g/mol
Exact Mass543.20
IUPAC Name(7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H]1CNCCCN1c1nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(C(F)(F)F)n1
InChIInChI=1S/C26H28F3N7OS/c1-14-13-32-9-4-10-36(14)24-33-17(11-19(34-24)26(27,28)29)21-15-5-2-7-25(22(15)35-37-21)8-3-6-18-20(25)16(12-30)23(31)38-18/h11,14,32H,2-10,13,31H2,1H3/t14-,25-/m0/s1
InChIKeyWWHLVKSOKMMRAL-SXBQZSJRSA-N
XLogP4.81
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The IUPAC name of (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850708) is (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.
What is the SMILES notation for (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The canonical SMILES for (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H]1CNCCCN1c1nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(C(F)(F)F)n1.
What is the InChIKey of (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is WWHLVKSOKMMRAL-SXBQZSJRSA-N. The full InChI is InChI=1S/C26H28F3N7OS/c1-14-13-32-9-4-10-36(14)24-33-17(11-19(34-24)26(27,28)29)21-15-5-2-7-25(22(15)35-37-21)8-3-6-18-20(25)16(12-30)23(31)38-18/h11,14,32H,2-10,13,31H2,1H3/t14-,25-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
(7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 543.62 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 168850708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).