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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]pyrazole-3-carboxamide

C34H39N9O4S — CID 168850384

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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]pyrazole-3-carboxamide
SMILESC[C@H](Oc1cc(-n2ccc(C(=O)N[C@@H]3CCOC3)n2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C34H39N9O4S/c1-19(24-7-5-13-42(24)2)46-27-16-26(43-14-9-23(40-43)33(44)37-20-10-15-45-18-20)38-32(39-27)29-21-6-3-11-34(30(21)41-47-29)12-4-8-25-28(34)22(17-35)31(36)48-25/h9,14,16,19-20,24H,3-8,10-13,15,18,36H2,1-2H3,(H,37,44)/t19-,20+,24-,34-/m0/s1
InChIKeyYEDULUUNIJPTFY-UUAZMCPRSA-N
MW669.81 g/mol
LogP4.17
Rot. Bonds7

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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]pyrazole-3-carboxamide (PubChem CID 168850384) has the molecular formula C34H39N9O4S and a molecular weight of 669.81 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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]pyrazole-3-carboxamide
PubChem CID168850384
Molecular FormulaC34H39N9O4S
Molecular Weight669.81 g/mol
Exact Mass669.28
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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]pyrazole-3-carboxamide
SMILESC[C@H](Oc1cc(-n2ccc(C(=O)N[C@@H]3CCOC3)n2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
InChIInChI=1S/C34H39N9O4S/c1-19(24-7-5-13-42(24)2)46-27-16-26(43-14-9-23(40-43)33(44)37-20-10-15-45-18-20)38-32(39-27)29-21-6-3-11-34(30(21)41-47-29)12-4-8-25-28(34)22(17-35)31(36)48-25/h9,14,16,19-20,24H,3-8,10-13,15,18,36H2,1-2H3,(H,37,44)/t19-,20+,24-,34-/m0/s1
InChIKeyYEDULUUNIJPTFY-UUAZMCPRSA-N
XLogP4.17
TPSA170.24 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]pyrazole-3-carboxamide (CID 168850384) 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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]pyrazole-3-carboxamide is C[C@H](Oc1cc(-n2ccc(C(=O)N[C@@H]3CCOC3)n2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.
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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]pyrazole-3-carboxamide?
The InChIKey is YEDULUUNIJPTFY-UUAZMCPRSA-N. The full InChI is InChI=1S/C34H39N9O4S/c1-19(24-7-5-13-42(24)2)46-27-16-26(43-14-9-23(40-43)33(44)37-20-10-15-45-18-20)38-32(39-27)29-21-6-3-11-34(30(21)41-47-29)12-4-8-25-28(34)22(17-35)31(36)48-25/h9,14,16,19-20,24H,3-8,10-13,15,18,36H2,1-2H3,(H,37,44)/t19-,20+,24-,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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]pyrazole-3-carboxamide has a molecular weight of 669.81 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 13 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-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-[(3R)-oxolan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 168850384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).