(4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one

C40H46FN7O5S — CID 176971175

IUPAC(4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one
SMILESCc1cccc(C)c1-c1nc2nc(c1F)OC[C@H]1[C@H](OC(C)C)CCC[C@@H](c3cnc4cc(C(C)(C)C)n(C)c4n3)N1C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C40H46FN7O5S/c1-22(2)53-31-17-11-16-29(28-20-42-27-19-32(40(5,6)7)47(8)36(27)43-28)48-30(31)21-52-37-34(41)35(33-23(3)12-9-13-24(33)4)44-39(45-37)46-54(50,51)26-15-10-14-25(18-26)38(48)49/h9-10,12-15,18-20,22,29-31H,11,16-17,21H2,1-8H3,(H,44,45,46)/t29-,30-,31+/m0/s1
InChIKeyVPVXAMAWJNVCQV-RWSKJCERSA-N
MW755.92 g/mol
LogP7.20
Rot. Bonds4

About (4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one

(4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one (PubChem CID 176971175) has the molecular formula C40H46FN7O5S and a molecular weight of 755.92 g/mol. Its IUPAC name is (4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one.

Molecular Properties

Compound Name(4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one
PubChem CID176971175
Molecular FormulaC40H46FN7O5S
Molecular Weight755.92 g/mol
Exact Mass755.33
IUPAC Name(4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one
SMILESCc1cccc(C)c1-c1nc2nc(c1F)OC[C@H]1[C@H](OC(C)C)CCC[C@@H](c3cnc4cc(C(C)(C)C)n(C)c4n3)N1C(=O)c1cccc(c1)S(=O)(=O)N2
InChIInChI=1S/C40H46FN7O5S/c1-22(2)53-31-17-11-16-29(28-20-42-27-19-32(40(5,6)7)47(8)36(27)43-28)48-30(31)21-52-37-34(41)35(33-23(3)12-9-13-24(33)4)44-39(45-37)46-54(50,51)26-15-10-14-25(18-26)38(48)49/h9-10,12-15,18-20,22,29-31H,11,16-17,21H2,1-8H3,(H,44,45,46)/t29-,30-,31+/m0/s1
InChIKeyVPVXAMAWJNVCQV-RWSKJCERSA-N
XLogP7.20
TPSA141.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.92
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one?
The IUPAC name of (4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one (CID 176971175) is (4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one.
What is the SMILES notation for (4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one?
The canonical SMILES for (4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one is Cc1cccc(C)c1-c1nc2nc(c1F)OC[C@H]1[C@H](OC(C)C)CCC[C@@H](c3cnc4cc(C(C)(C)C)n(C)c4n3)N1C(=O)c1cccc(c1)S(=O)(=O)N2.
What is the InChIKey of (4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one?
The InChIKey is VPVXAMAWJNVCQV-RWSKJCERSA-N. The full InChI is InChI=1S/C40H46FN7O5S/c1-22(2)53-31-17-11-16-29(28-20-42-27-19-32(40(5,6)7)47(8)36(27)43-28)48-30(31)21-52-37-34(41)35(33-23(3)12-9-13-24(33)4)44-39(45-37)46-54(50,51)26-15-10-14-25(18-26)38(48)49/h9-10,12-15,18-20,22,29-31H,11,16-17,21H2,1-8H3,(H,44,45,46)/t29-,30-,31+/m0/s1.
What are the key properties of (4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one?
(4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one has a molecular weight of 755.92 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,9S)-4-(6-tert-butyl-5-methylpyrrolo[2,3-b]pyrazin-3-yl)-14-(2,6-dimethylphenyl)-13-fluoro-18,18-dioxo-8-propan-2-yloxy-11-oxa-18λ6-thia-3,15,17,24-tetrazatetracyclo[17.3.1.112,16.03,9]tetracosa-1(23),12(24),13,15,19,21-hexaen-2-one is sourced from PubChem (CID 176971175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).