N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C34H37F2N9O4S — CID 178002011

About N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 178002011) has the molecular formula C34H37F2N9O4S and a molecular weight of 705.79 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 178002011
• Molecular Formula: C34H37F2N9O4S
• Molecular Weight: 705.79 g/mol
• Exact Mass: 705.27
• IUPAC Name: N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• SMILES: C=CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5c(F)cccc5F)s4)n3)cc2N2CCN(CCO)CC2)CC1
• InChI: InChI=1S/C34H37F2N9O4S/c1-3-29(47)44-13-15-45(16-14-44)32-26(43-11-9-42(10-12-43)17-18-46)19-22(20-37-32)25-7-8-27(49-2)31(39-25)41-34-38-21-28(50-34)33(48)40-30-23(35)5-4-6-24(30)36/h3-8,19-21,46H,1,9-18H2,2H3,(H,40,48)(H,38,39,41)
• InChIKey: MJSXMEMWFOCYKM-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 139.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.79
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 178002011) is N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCN(c2ncc(-c3ccc(OC)c(Nc4ncc(C(=O)Nc5c(F)cccc5F)s4)n3)cc2N2CCN(CCO)CC2)CC1.

What is the InChIKey of N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is MJSXMEMWFOCYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N9O4S/c1-3-29(47)44-13-15-45(16-14-44)32-26(43-11-9-42(10-12-43)17-18-46)19-22(20-37-32)25-7-8-27(49-2)31(39-25)41-34-38-21-28(50-34)33(48)40-30-23(35)5-4-6-24(30)36/h3-8,19-21,46H,1,9-18H2,2H3,(H,40,48)(H,38,39,41).

What are the key properties of N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?

N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 705.79 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-2-[[6-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178002011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).