[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone

C27H22F3N5O2 — CID 58588348

IUPAC[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone
SMILESCNc1nccc(-c2cccnc2Oc2cc(C(=O)N3CCc4ccc(C(F)(F)F)cc43)ccc2C)n1
InChIInChI=1S/C27H22F3N5O2/c1-16-5-6-18(25(36)35-13-10-17-7-8-19(15-22(17)35)27(28,29)30)14-23(16)37-24-20(4-3-11-32-24)21-9-12-33-26(31-2)34-21/h3-9,11-12,14-15H,10,13H2,1-2H3,(H,31,33,34)
InChIKeyWCQNZKBSNYJYPN-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.90
Rot. Bonds5

About [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone

[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone (PubChem CID 58588348) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone.

Molecular Properties

Compound Name[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone
PubChem CID58588348
Molecular FormulaC27H22F3N5O2
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone
SMILESCNc1nccc(-c2cccnc2Oc2cc(C(=O)N3CCc4ccc(C(F)(F)F)cc43)ccc2C)n1
InChIInChI=1S/C27H22F3N5O2/c1-16-5-6-18(25(36)35-13-10-17-7-8-19(15-22(17)35)27(28,29)30)14-23(16)37-24-20(4-3-11-32-24)21-9-12-33-26(31-2)34-21/h3-9,11-12,14-15H,10,13H2,1-2H3,(H,31,33,34)
InChIKeyWCQNZKBSNYJYPN-UHFFFAOYSA-N
XLogP5.90
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone?
The IUPAC name of [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone (CID 58588348) is [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone.
What is the SMILES notation for [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone?
The canonical SMILES for [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone is CNc1nccc(-c2cccnc2Oc2cc(C(=O)N3CCc4ccc(C(F)(F)F)cc43)ccc2C)n1.
What is the InChIKey of [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone?
The InChIKey is WCQNZKBSNYJYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c1-16-5-6-18(25(36)35-13-10-17-7-8-19(15-22(17)35)27(28,29)30)14-23(16)37-24-20(4-3-11-32-24)21-9-12-33-26(31-2)34-21/h3-9,11-12,14-15H,10,13H2,1-2H3,(H,31,33,34).
What are the key properties of [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone?
[4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone has a molecular weight of 505.50 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methanone is sourced from PubChem (CID 58588348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).