3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine

C20H23F3N6 — CID 134187822

IUPAC3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine
SMILESC=C(N)c1cc(F)c(N)nc1Nc1ccc2c(c1)c(CC(F)F)nn2CCCC
InChIInChI=1S/C20H23F3N6/c1-3-4-7-29-17-6-5-12(8-14(17)16(28-29)10-18(22)23)26-20-13(11(2)24)9-15(21)19(25)27-20/h5-6,8-9,18H,2-4,7,10,24H2,1H3,(H3,25,26,27)
InChIKeyQWIMZRIQAPYNDV-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.43
Rot. Bonds8

About 3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine

3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine (PubChem CID 134187822) has the molecular formula C20H23F3N6 and a molecular weight of 404.44 g/mol. Its IUPAC name is 3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine.

Molecular Properties

Compound Name3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine
PubChem CID134187822
Molecular FormulaC20H23F3N6
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Name3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine
SMILESC=C(N)c1cc(F)c(N)nc1Nc1ccc2c(c1)c(CC(F)F)nn2CCCC
InChIInChI=1S/C20H23F3N6/c1-3-4-7-29-17-6-5-12(8-14(17)16(28-29)10-18(22)23)26-20-13(11(2)24)9-15(21)19(25)27-20/h5-6,8-9,18H,2-4,7,10,24H2,1H3,(H3,25,26,27)
InChIKeyQWIMZRIQAPYNDV-UHFFFAOYSA-N
XLogP4.43
TPSA94.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine?
The IUPAC name of 3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine (CID 134187822) is 3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine.
What is the SMILES notation for 3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine?
The canonical SMILES for 3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine is C=C(N)c1cc(F)c(N)nc1Nc1ccc2c(c1)c(CC(F)F)nn2CCCC.
What is the InChIKey of 3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine?
The InChIKey is QWIMZRIQAPYNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6/c1-3-4-7-29-17-6-5-12(8-14(17)16(28-29)10-18(22)23)26-20-13(11(2)24)9-15(21)19(25)27-20/h5-6,8-9,18H,2-4,7,10,24H2,1H3,(H3,25,26,27).
What are the key properties of 3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine?
3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine has a molecular weight of 404.44 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethenyl)-2-N-[1-butyl-3-(2,2-difluoroethyl)indazol-5-yl]-5-fluoropyridine-2,6-diamine is sourced from PubChem (CID 134187822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).