ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen

C29H32F4N4O — CID 142502809

About ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen

ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen (PubChem CID 142502809) has the molecular formula C29H32F4N4O and a molecular weight of 528.59 g/mol. Its IUPAC name is ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen
• PubChem CID: 142502809
• Molecular Formula: C29H32F4N4O
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.25
• IUPAC Name: ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen
• SMILES: C=C.C=C1N(Cc2c(C)cnc(C)c2F)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc2[C@H](C)N1C.[H][H]
• InChI: InChI=1S/C27H26F4N4O.C2H4.H2/c1-14-11-32-15(2)26(31)22(14)13-35-17(4)34(5)16(3)20-7-6-18(8-25(20)35)27(36)33-12-21-23(29)9-19(28)10-24(21)30;1-2;/h6-11,16H,4,12-13H2,1-3,5H3,(H,33,36);1-2H2;1H/t16-;;/m0../s1
• InChIKey: VCVHCOQAGXFXAN-SQKCAUCHSA-N
• XLogP: 6.72
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen?

The IUPAC name of ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen (CID 142502809) is ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen.

What is the SMILES notation for ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen?

The canonical SMILES for ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen is C=C.C=C1N(Cc2c(C)cnc(C)c2F)c2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc2[C@H](C)N1C.[H][H].

What is the InChIKey of ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen?

The InChIKey is VCVHCOQAGXFXAN-SQKCAUCHSA-N. The full InChI is InChI=1S/C27H26F4N4O.C2H4.H2/c1-14-11-32-15(2)26(31)22(14)13-35-17(4)34(5)16(3)20-7-6-18(8-25(20)35)27(36)33-12-21-23(29)9-19(28)10-24(21)30;1-2;/h6-11,16H,4,12-13H2,1-3,5H3,(H,33,36);1-2H2;1H/t16-;;/m0../s1.

What are the key properties of ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen?

ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen has a molecular weight of 528.59 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethene;(4S)-1-[(3-fluoro-2,5-dimethyl-4-pyridinyl)methyl]-3,4-dimethyl-2-methylidene-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;molecular hydrogen is sourced from PubChem (CID 142502809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).