3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine

C28H19F3N4 — CID 71457147

IUPAC3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine
SMILESCC#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIInChI=1S/C28H19F3N4/c1-2-5-17-12-19(16-33-15-17)18-6-3-7-20(13-18)28(21-10-11-34-24(14-21)26(30)31)22-8-4-9-23(29)25(22)27(32)35-28/h3-4,6-16,26H,1H3,(H2,32,35)
InChIKeyJHBVXZXFCJIAJZ-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.60
Rot. Bonds4

About 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine

3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine (PubChem CID 71457147) has the molecular formula C28H19F3N4 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine
PubChem CID71457147
Molecular FormulaC28H19F3N4
Molecular Weight468.48 g/mol
Exact Mass468.16
IUPAC Name3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine
SMILESCC#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1
InChIInChI=1S/C28H19F3N4/c1-2-5-17-12-19(16-33-15-17)18-6-3-7-20(13-18)28(21-10-11-34-24(14-21)26(30)31)22-8-4-9-23(29)25(22)27(32)35-28/h3-4,6-16,26H,1H3,(H2,32,35)
InChIKeyJHBVXZXFCJIAJZ-UHFFFAOYSA-N
XLogP5.60
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine?
The IUPAC name of 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine (CID 71457147) is 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine.
What is the SMILES notation for 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine?
The canonical SMILES for 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine is CC#Cc1cncc(-c2cccc(C3(c4ccnc(C(F)F)c4)N=C(N)c4c(F)cccc43)c2)c1.
What is the InChIKey of 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine?
The InChIKey is JHBVXZXFCJIAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4/c1-2-5-17-12-19(16-33-15-17)18-6-3-7-20(13-18)28(21-10-11-34-24(14-21)26(30)31)22-8-4-9-23(29)25(22)27(32)35-28/h3-4,6-16,26H,1H3,(H2,32,35).
What are the key properties of 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine?
3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine has a molecular weight of 468.48 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-4-pyridinyl]-7-fluoro-3-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]isoindol-1-amine is sourced from PubChem (CID 71457147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).