N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine

C26H20F4N6O — CID 71554405

IUPACN-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3nccc(N(c4ccncc4)C(F)F)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C26H20F4N6O/c1-2-37-17-13-20(27)19(21(28)14-17)15-35-22-6-4-3-5-18(22)24(34-35)25-32-12-9-23(33-25)36(26(29)30)16-7-10-31-11-8-16/h3-14,26H,2,15H2,1H3
InChIKeyOTQAYWVPAQNBOV-UHFFFAOYSA-N
MW508.48 g/mol
LogP5.97
Rot. Bonds8

About N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine

N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71554405) has the molecular formula C26H20F4N6O and a molecular weight of 508.48 g/mol. Its IUPAC name is N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71554405
Molecular FormulaC26H20F4N6O
Molecular Weight508.48 g/mol
Exact Mass508.16
IUPAC NameN-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3nccc(N(c4ccncc4)C(F)F)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C26H20F4N6O/c1-2-37-17-13-20(27)19(21(28)14-17)15-35-22-6-4-3-5-18(22)24(34-35)25-32-12-9-23(33-25)36(26(29)30)16-7-10-31-11-8-16/h3-14,26H,2,15H2,1H3
InChIKeyOTQAYWVPAQNBOV-UHFFFAOYSA-N
XLogP5.97
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine (CID 71554405) is N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3nccc(N(c4ccncc4)C(F)F)n3)c3ccccc32)c(F)c1.
What is the InChIKey of N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is OTQAYWVPAQNBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N6O/c1-2-37-17-13-20(27)19(21(28)14-17)15-35-22-6-4-3-5-18(22)24(34-35)25-32-12-9-23(33-25)36(26(29)30)16-7-10-31-11-8-16/h3-14,26H,2,15H2,1H3.
What are the key properties of N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 508.48 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71554405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).