2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid

C20H24F3N5O4 — CID 166168025

IUPAC2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid
SMILESCNC(=O)CCN(C=O)c1nn(C)c2cc(C3CCN(CC(=O)O)CC3(F)F)c(F)cc12
InChIInChI=1S/C20H24F3N5O4/c1-24-17(30)4-6-28(11-29)19-13-7-15(21)12(8-16(13)26(2)25-19)14-3-5-27(9-18(31)32)10-20(14,22)23/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,24,30)(H,31,32)
InChIKeyJDMGYBZDAQNLSB-UHFFFAOYSA-N
MW455.44 g/mol
LogP1.32
Rot. Bonds8

About 2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid

2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid (PubChem CID 166168025) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid
PubChem CID166168025
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC Name2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid
SMILESCNC(=O)CCN(C=O)c1nn(C)c2cc(C3CCN(CC(=O)O)CC3(F)F)c(F)cc12
InChIInChI=1S/C20H24F3N5O4/c1-24-17(30)4-6-28(11-29)19-13-7-15(21)12(8-16(13)26(2)25-19)14-3-5-27(9-18(31)32)10-20(14,22)23/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,24,30)(H,31,32)
InChIKeyJDMGYBZDAQNLSB-UHFFFAOYSA-N
XLogP1.32
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid (CID 166168025) is 2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid is CNC(=O)CCN(C=O)c1nn(C)c2cc(C3CCN(CC(=O)O)CC3(F)F)c(F)cc12.
What is the InChIKey of 2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid?
The InChIKey is JDMGYBZDAQNLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O4/c1-24-17(30)4-6-28(11-29)19-13-7-15(21)12(8-16(13)26(2)25-19)14-3-5-27(9-18(31)32)10-20(14,22)23/h7-8,11,14H,3-6,9-10H2,1-2H3,(H,24,30)(H,31,32).
What are the key properties of 2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid?
2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid has a molecular weight of 455.44 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-4-[5-fluoro-3-[formyl-[3-(methylamino)-3-oxopropyl]amino]-1-methylindazol-6-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 166168025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).