N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide

C31H33F3N6O3 — CID 170282422

About N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide

N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide (PubChem CID 170282422) has the molecular formula C31H33F3N6O3 and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide.

Molecular Properties

• Compound Name: N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
• PubChem CID: 170282422
• Molecular Formula: C31H33F3N6O3
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.26
• IUPAC Name: N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide
• SMILES: C=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(-c3c(O)ccc(F)c3F)nc2N(C=O)c2c(C)ccnc2C(C)C)C(C)C1
• InChI: InChI=1S/C31H33F3N6O3/c1-7-24(43)38-12-13-39(19(5)15-38)30(35-6)20-14-22(33)28(25-23(42)9-8-21(32)26(25)34)37-31(20)40(16-41)29-18(4)10-11-36-27(29)17(2)3/h7-11,14,16-17,19,42H,1,12-13,15H2,2-6H3/b35-30-
• InChIKey: BSKPQRGBWVXRCP-GXVXDJONSA-N
• XLogP: 5.09
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide?

The IUPAC name of N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide (CID 170282422) is N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide.

What is the SMILES notation for N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide?

The canonical SMILES for N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide is C=CC(=O)N1CCN(/C(=N\C)c2cc(F)c(-c3c(O)ccc(F)c3F)nc2N(C=O)c2c(C)ccnc2C(C)C)C(C)C1.

What is the InChIKey of N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide?

The InChIKey is BSKPQRGBWVXRCP-GXVXDJONSA-N. The full InChI is InChI=1S/C31H33F3N6O3/c1-7-24(43)38-12-13-39(19(5)15-38)30(35-6)20-14-22(33)28(25-23(42)9-8-21(32)26(25)34)37-31(20)40(16-41)29-18(4)10-11-36-27(29)17(2)3/h7-11,14,16-17,19,42H,1,12-13,15H2,2-6H3/b35-30-.

What are the key properties of N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide?

N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide has a molecular weight of 594.64 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2,3-difluoro-6-hydroxyphenyl)-5-fluoro-3-[N-methyl-C-(2-methyl-4-prop-2-enoylpiperazin-1-yl)carbonimidoyl]-2-pyridinyl]-N-(4-methyl-2-propan-2-yl-3-pyridinyl)formamide is sourced from PubChem (CID 170282422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).