1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide

C34H41N9O5S — CID 168850695

IUPAC1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
SMILESCOCCNC(=O)c1ccn(-c2cc(O[C@@H](C)[C@@H]3[C@@H](OC)CCN3C)nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)n1
InChIInChI=1S/C34H41N9O5S/c1-19(28-23(46-4)10-14-42(28)2)47-26-17-25(43-15-9-22(40-43)33(44)37-13-16-45-3)38-32(39-26)29-20-7-5-11-34(30(20)41-48-29)12-6-8-24-27(34)21(18-35)31(36)49-24/h9,15,17,19,23,28H,5-8,10-14,16,36H2,1-4H3,(H,37,44)/t19-,23-,28+,34-/m0/s1
InChIKeyVREMEYIGVQDHHO-YMVMJBAZSA-N
MW687.83 g/mol
LogP3.65
Rot. Bonds10

About 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide

1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide (PubChem CID 168850695) has the molecular formula C34H41N9O5S and a molecular weight of 687.83 g/mol. Its IUPAC name is 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
PubChem CID168850695
Molecular FormulaC34H41N9O5S
Molecular Weight687.83 g/mol
Exact Mass687.30
IUPAC Name1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
SMILESCOCCNC(=O)c1ccn(-c2cc(O[C@@H](C)[C@@H]3[C@@H](OC)CCN3C)nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)n1
InChIInChI=1S/C34H41N9O5S/c1-19(28-23(46-4)10-14-42(28)2)47-26-17-25(43-15-9-22(40-43)33(44)37-13-16-45-3)38-32(39-26)29-20-7-5-11-34(30(20)41-48-29)12-6-8-24-27(34)21(18-35)31(36)49-24/h9,15,17,19,23,28H,5-8,10-14,16,36H2,1-4H3,(H,37,44)/t19-,23-,28+,34-/m0/s1
InChIKeyVREMEYIGVQDHHO-YMVMJBAZSA-N
XLogP3.65
TPSA179.47 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide (CID 168850695) is 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide is COCCNC(=O)c1ccn(-c2cc(O[C@@H](C)[C@@H]3[C@@H](OC)CCN3C)nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)n1.
What is the InChIKey of 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?
The InChIKey is VREMEYIGVQDHHO-YMVMJBAZSA-N. The full InChI is InChI=1S/C34H41N9O5S/c1-19(28-23(46-4)10-14-42(28)2)47-26-17-25(43-15-9-22(40-43)33(44)37-13-16-45-3)38-32(39-26)29-20-7-5-11-34(30(20)41-48-29)12-6-8-24-27(34)21(18-35)31(36)49-24/h9,15,17,19,23,28H,5-8,10-14,16,36H2,1-4H3,(H,37,44)/t19-,23-,28+,34-/m0/s1.
What are the key properties of 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide?
1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide has a molecular weight of 687.83 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2R,3S)-3-methoxy-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 168850695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).