(12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C34H30F4N6O2S — CID 169267899

About (12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

(12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 169267899) has the molecular formula C34H30F4N6O2S and a molecular weight of 662.71 g/mol. Its IUPAC name is (12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: (12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 169267899
• Molecular Formula: C34H30F4N6O2S
• Molecular Weight: 662.71 g/mol
• Exact Mass: 662.21
• IUPAC Name: (12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SC[C@H](n2ccc4cccnc42)C3)C[C@@H]1C
• InChI: InChI=1S/C34H30F4N6O2S/c1-4-27(45)44-19(2)15-41(16-20(44)3)32-25-14-26(34(36,37)38)28(21-7-9-23(35)10-8-21)30-29(25)43(33(46)40-32)17-24(18-47-30)42-13-11-22-6-5-12-39-31(22)42/h4-14,19-20,24H,1,15-18H2,2-3H3/t19-,20+,24-/m1/s1
• InChIKey: YFLGVMQSHNPDPC-JXALWOEJSA-N
• XLogP: 6.53
• TPSA: 76.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.71
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
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 (12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of (12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 169267899) is (12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

What is the SMILES notation for (12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for (12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5)c(C(F)(F)F)cc24)SC[C@H](n2ccc4cccnc42)C3)C[C@@H]1C.

What is the InChIKey of (12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is YFLGVMQSHNPDPC-JXALWOEJSA-N. The full InChI is InChI=1S/C34H30F4N6O2S/c1-4-27(45)44-19(2)15-41(16-20(44)3)32-25-14-26(34(36,37)38)28(21-7-9-23(35)10-8-21)30-29(25)43(33(46)40-32)17-24(18-47-30)42-13-11-22-6-5-12-39-31(22)42/h4-14,19-20,24H,1,15-18H2,2-3H3/t19-,20+,24-/m1/s1.

What are the key properties of (12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

(12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 662.71 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-pyrrolo[2,3-b]pyridin-1-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 169267899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).