[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate

C20H14ClF4N3O2 — CID 58514939

IUPAC[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate
SMILESNc1ccc(-c2cc(F)c(COC=O)c(F)c2)nc1NCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C20H14ClF4N3O2/c21-19-11(13(22)1-2-14(19)23)7-27-20-17(26)3-4-18(28-20)10-5-15(24)12(8-30-9-29)16(25)6-10/h1-6,9H,7-8,26H2,(H,27,28)
InChIKeyRDTNBOLZEYWHFG-UHFFFAOYSA-N
MW439.80 g/mol
LogP4.83
Rot. Bonds7

About [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate

[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate (PubChem CID 58514939) has the molecular formula C20H14ClF4N3O2 and a molecular weight of 439.80 g/mol. Its IUPAC name is [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate.

Molecular Properties

Compound Name[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate
PubChem CID58514939
Molecular FormulaC20H14ClF4N3O2
Molecular Weight439.80 g/mol
Exact Mass439.07
IUPAC Name[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate
SMILESNc1ccc(-c2cc(F)c(COC=O)c(F)c2)nc1NCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C20H14ClF4N3O2/c21-19-11(13(22)1-2-14(19)23)7-27-20-17(26)3-4-18(28-20)10-5-15(24)12(8-30-9-29)16(25)6-10/h1-6,9H,7-8,26H2,(H,27,28)
InChIKeyRDTNBOLZEYWHFG-UHFFFAOYSA-N
XLogP4.83
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.80
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate?
The IUPAC name of [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate (CID 58514939) is [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate.
What is the SMILES notation for [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate?
The canonical SMILES for [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate is Nc1ccc(-c2cc(F)c(COC=O)c(F)c2)nc1NCc1c(F)ccc(F)c1Cl.
What is the InChIKey of [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate?
The InChIKey is RDTNBOLZEYWHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N3O2/c21-19-11(13(22)1-2-14(19)23)7-27-20-17(26)3-4-18(28-20)10-5-15(24)12(8-30-9-29)16(25)6-10/h1-6,9H,7-8,26H2,(H,27,28).
What are the key properties of [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate?
[4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate has a molecular weight of 439.80 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[(2-chloro-3,6-difluorophenyl)methylamino]-2-pyridinyl]-2,6-difluorophenyl]methyl formate is sourced from PubChem (CID 58514939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).