N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine

C26H26F6N4 — CID 156548426

About N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine

N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine (PubChem CID 156548426) has the molecular formula C26H26F6N4 and a molecular weight of 508.51 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine
• PubChem CID: 156548426
• Molecular Formula: C26H26F6N4
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.21
• IUPAC Name: N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine
• SMILES: C=C1C(C(F)(F)F)c2cc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)C(C)C)c4F)c3cc2N1C
• InChI: InChI=1S/C26H26F6N4/c1-12(2)25(28,29)19-9-7-8-16(23(19)27)13(3)33-24-17-11-21-18(10-20(17)34-15(5)35-24)22(26(30,31)32)14(4)36(21)6/h7-13,22H,4H2,1-3,5-6H3,(H,33,34,35)/t13-,22?/m1/s1
• InChIKey: ZZISVTUVNFFHFG-BXWDTWGJSA-N
• XLogP: 7.61
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine?

The IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine (CID 156548426) is N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine is C=C1C(C(F)(F)F)c2cc3nc(C)nc(N[C@H](C)c4cccc(C(F)(F)C(C)C)c4F)c3cc2N1C.

What is the InChIKey of N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine?

The InChIKey is ZZISVTUVNFFHFG-BXWDTWGJSA-N. The full InChI is InChI=1S/C26H26F6N4/c1-12(2)25(28,29)19-9-7-8-16(23(19)27)13(3)33-24-17-11-21-18(10-20(17)34-15(5)35-24)22(26(30,31)32)14(4)36(21)6/h7-13,22H,4H2,1-3,5-6H3,(H,33,34,35)/t13-,22?/m1/s1.

What are the key properties of N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine?

N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine has a molecular weight of 508.51 g/mol, XLogP of 7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(1,1-difluoro-2-methylpropyl)-2-fluorophenyl]ethyl]-2,6-dimethyl-7-methylidene-8-(trifluoromethyl)-8H-pyrrolo[2,3-g]quinazolin-4-amine is sourced from PubChem (CID 156548426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).