N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C32H31F2N7O4S — CID 178002058

About N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 178002058) has the molecular formula C32H31F2N7O4S and a molecular weight of 647.71 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 178002058
• Molecular Formula: C32H31F2N7O4S
• Molecular Weight: 647.71 g/mol
• Exact Mass: 647.21
• IUPAC Name: N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-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)cccc6F)s5)n4)cc3C(C)(C)OCC2C1
• InChI: InChI=1S/C32H31F2N7O4S/c1-5-26(42)40-11-12-41-19(16-40)17-45-32(2,3)20-13-18(14-35-29(20)41)23-9-10-24(44-4)28(37-23)39-31-36-15-25(46-31)30(43)38-27-21(33)7-6-8-22(27)34/h5-10,13-15,19H,1,11-12,16-17H2,2-4H3,(H,38,43)(H,36,37,39)
• InChIKey: SWXFYTKESJZDQN-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.71
LogP ≤ 5	5.35
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-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 178002058) is N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-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)cccc6F)s5)n4)cc3C(C)(C)OCC2C1.

What is the InChIKey of N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is SWXFYTKESJZDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O4S/c1-5-26(42)40-11-12-41-19(16-40)17-45-32(2,3)20-13-18(14-35-29(20)41)23-9-10-24(44-4)28(37-23)39-31-36-15-25(46-31)30(43)38-27-21(33)7-6-8-22(27)34/h5-10,13-15,19H,1,11-12,16-17H2,2-4H3,(H,38,43)(H,36,37,39).

What are the key properties of N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 647.71 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-2-[[6-(8,8-dimethyl-13-prop-2-enoyl-9-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-5-yl)-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178002058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).