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

C27H20F6N6O2 — CID 89495342

IUPAC5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC(F)F)c(N(c4ccncc4)C(F)F)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H20F6N6O2/c1-2-40-16-11-19(28)18(20(29)12-16)14-38-21-6-4-3-5-17(21)23(37-38)24-35-13-22(41-27(32)33)25(36-24)39(26(30)31)15-7-9-34-10-8-15/h3-13,26-27H,2,14H2,1H3
InChIKeyDKRYEECKCUFJNN-UHFFFAOYSA-N
MW574.49 g/mol
LogP6.58
Rot. Bonds10

About 5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine

5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 89495342) has the molecular formula C27H20F6N6O2 and a molecular weight of 574.49 g/mol. Its IUPAC name is 5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID89495342
Molecular FormulaC27H20F6N6O2
Molecular Weight574.49 g/mol
Exact Mass574.16
IUPAC Name5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC(F)F)c(N(c4ccncc4)C(F)F)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H20F6N6O2/c1-2-40-16-11-19(28)18(20(29)12-16)14-38-21-6-4-3-5-17(21)23(37-38)24-35-13-22(41-27(32)33)25(36-24)39(26(30)31)15-7-9-34-10-8-15/h3-13,26-27H,2,14H2,1H3
InChIKeyDKRYEECKCUFJNN-UHFFFAOYSA-N
XLogP6.58
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine (CID 89495342) is 5-(difluoromethoxy)-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 5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OC(F)F)c(N(c4ccncc4)C(F)F)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is DKRYEECKCUFJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N6O2/c1-2-40-16-11-19(28)18(20(29)12-16)14-38-21-6-4-3-5-17(21)23(37-38)24-35-13-22(41-27(32)33)25(36-24)39(26(30)31)15-7-9-34-10-8-15/h3-13,26-27H,2,14H2,1H3.
What are the key properties of 5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine?
5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 574.49 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-N-(difluoromethyl)-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 89495342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).