N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C31H29ClFN7O4S — CID 178002135

About N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 178002135) has the molecular formula C31H29ClFN7O4S and a molecular weight of 650.14 g/mol. Its IUPAC name is N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 178002135
• Molecular Formula: C31H29ClFN7O4S
• Molecular Weight: 650.14 g/mol
• Exact Mass: 649.17
• IUPAC Name: N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCN2c3ncc(-c4ccc(OC)c(Nc5ncc(C(=O)Nc6c(F)cccc6Cl)s5)n4)cc3OC(C)(C)C2C1
• InChI: InChI=1S/C31H29ClFN7O4S/c1-5-25(41)39-11-12-40-24(16-39)31(2,3)44-22-13-17(14-34-28(22)40)20-9-10-21(43-4)27(36-20)38-30-35-15-23(45-30)29(42)37-26-18(32)7-6-8-19(26)33/h5-10,13-15,24H,1,11-12,16H2,2-4H3,(H,37,42)(H,35,36,38)
• InChIKey: HZXWXRCIZHMNGX-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.14
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 178002135) is N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCN2c3ncc(-c4ccc(OC)c(Nc5ncc(C(=O)Nc6c(F)cccc6Cl)s5)n4)cc3OC(C)(C)C2C1.

What is the InChIKey of N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is HZXWXRCIZHMNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN7O4S/c1-5-25(41)39-11-12-40-24(16-39)31(2,3)44-22-13-17(14-34-28(22)40)20-9-10-21(43-4)27(36-20)38-30-35-15-23(45-30)29(42)37-26-18(32)7-6-8-19(26)33/h5-10,13-15,24H,1,11-12,16H2,2-4H3,(H,37,42)(H,35,36,38).

What are the key properties of N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 650.14 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-fluorophenyl)-2-[[6-(9,9-dimethyl-12-prop-2-enoyl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178002135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).