6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione

C27H25FIN3O3 — CID 146543430

IUPAC6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
SMILESCNCc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)oc23)c1
InChIInChI=1S/C27H25FIN3O3/c1-14-24(31-21-10-7-18(29)12-20(21)28)23-25(35-27(14)34)22(15(2)32(26(23)33)19-8-9-19)17-6-4-5-16(11-17)13-30-3/h4-7,10-12,19,30-31H,8-9,13H2,1-3H3
InChIKeyOTQIKEDORUUWTH-UHFFFAOYSA-N
MW585.42 g/mol
LogP5.78
Rot. Bonds6

About 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione

6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (PubChem CID 146543430) has the molecular formula C27H25FIN3O3 and a molecular weight of 585.42 g/mol. Its IUPAC name is 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
PubChem CID146543430
Molecular FormulaC27H25FIN3O3
Molecular Weight585.42 g/mol
Exact Mass585.09
IUPAC Name6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione
SMILESCNCc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)oc23)c1
InChIInChI=1S/C27H25FIN3O3/c1-14-24(31-21-10-7-18(29)12-20(21)28)23-25(35-27(14)34)22(15(2)32(26(23)33)19-8-9-19)17-6-4-5-16(11-17)13-30-3/h4-7,10-12,19,30-31H,8-9,13H2,1-3H3
InChIKeyOTQIKEDORUUWTH-UHFFFAOYSA-N
XLogP5.78
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.42
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione (CID 146543430) is 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is CNCc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)oc23)c1.
What is the InChIKey of 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is OTQIKEDORUUWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FIN3O3/c1-14-24(31-21-10-7-18(29)12-20(21)28)23-25(35-27(14)34)22(15(2)32(26(23)33)19-8-9-19)17-6-4-5-16(11-17)13-30-3/h4-7,10-12,19,30-31H,8-9,13H2,1-3H3.
What are the key properties of 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione?
6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 585.42 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-8-[3-(methylaminomethyl)phenyl]pyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 146543430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).