(11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C29H28ClFN6O4 — CID 166870876

About (11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 166870876) has the molecular formula C29H28ClFN6O4 and a molecular weight of 579.03 g/mol. Its IUPAC name is (11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

• Compound Name: (11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
• PubChem CID: 166870876
• Molecular Formula: C29H28ClFN6O4
• Molecular Weight: 579.03 g/mol
• Exact Mass: 578.18
• IUPAC Name: (11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
• SMILES: C=CC(=O)N1CCN2C(=O)c3c(N4Cc5cn(C6CC6)nc5[C@@H]4C)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
• InChI: InChI=1S/C29H28ClFN6O4/c1-3-21(39)34-9-10-35-18(13-34)14-41-27-23(29(35)40)28(32-26(24(27)30)22-19(31)5-4-6-20(22)38)36-11-16-12-37(17-7-8-17)33-25(16)15(36)2/h3-6,12,15,17-18,38H,1,7-11,13-14H2,2H3/t15-,18+/m0/s1
• InChIKey: QMMPTFCPBUTMFQ-MAUKXSAKSA-N
• XLogP: 4.09
• TPSA: 104.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.03
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

The IUPAC name of (11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166870876) is (11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

What is the SMILES notation for (11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

The canonical SMILES for (11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is C=CC(=O)N1CCN2C(=O)c3c(N4Cc5cn(C6CC6)nc5[C@@H]4C)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.

What is the InChIKey of (11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

The InChIKey is QMMPTFCPBUTMFQ-MAUKXSAKSA-N. The full InChI is InChI=1S/C29H28ClFN6O4/c1-3-21(39)34-9-10-35-18(13-34)14-41-27-23(29(35)40)28(32-26(24(27)30)22-19(31)5-4-6-20(22)38)36-11-16-12-37(17-7-8-17)33-25(16)15(36)2/h3-6,12,15,17-18,38H,1,7-11,13-14H2,2H3/t15-,18+/m0/s1.

What are the key properties of (11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?

(11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 579.03 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 166870876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).