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

C32H30F4N8O3S — CID 178001948

About N-(2,6-difluorophenyl)-2-[[6-[5-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 178001948) has the molecular formula C32H30F4N8O3S and a molecular weight of 682.70 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[[6-[5-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 178001948
• Molecular Formula: C32H30F4N8O3S
• Molecular Weight: 682.70 g/mol
• Exact Mass: 682.21
• IUPAC Name: N-(2,6-difluorophenyl)-2-[[6-[5-(3,3-difluoropyrrolidin-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)cc2N2CCC(F)(F)C2)CC1
• InChI: InChI=1S/C32H30F4N8O3S/c1-3-26(45)42-11-13-43(14-12-42)29-23(44-10-9-32(35,36)18-44)15-19(16-37-29)22-7-8-24(47-2)28(39-22)41-31-38-17-25(48-31)30(46)40-27-20(33)5-4-6-21(27)34/h3-8,15-17H,1,9-14,18H2,2H3,(H,40,46)(H,38,39,41)
• InChIKey: MIDKXMNOSLKRDY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 115.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.70
LogP ≤ 5	5.56
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-[5-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-1-yl)-6-(4-prop-2-enoylpiperazin-1-yl)-3-pyridinyl]-3-methoxy-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 178001948) is N-(2,6-difluorophenyl)-2-[[6-[5-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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)cc2N2CCC(F)(F)C2)CC1.

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

The InChIKey is MIDKXMNOSLKRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N8O3S/c1-3-26(45)42-11-13-43(14-12-42)29-23(44-10-9-32(35,36)18-44)15-19(16-37-29)22-7-8-24(47-2)28(39-22)41-31-38-17-25(48-31)30(46)40-27-20(33)5-4-6-21(27)34/h3-8,15-17H,1,9-14,18H2,2H3,(H,40,46)(H,38,39,41).

What are the key properties of N-(2,6-difluorophenyl)-2-[[6-[5-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 682.70 g/mol, XLogP of 5.56, 9 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-[5-(3,3-difluoropyrrolidin-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 178001948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).