3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

C23H20F3N5O2 — CID 130270690

IUPAC3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1ccc(C(F)(F)F)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C23H20F3N5O2/c1-22(12-32)11-29-20-14(10-27)7-13(8-16(20)22)17-5-6-28-21(30-17)31-18-9-15(23(24,25)26)3-4-19(18)33-2/h3-9,29,32H,11-12H2,1-2H3,(H,28,30,31)
InChIKeyPLNKINFJBOKABP-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.46
Rot. Bonds5

About 3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130270690) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130270690
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1ccc(C(F)(F)F)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C23H20F3N5O2/c1-22(12-32)11-29-20-14(10-27)7-13(8-16(20)22)17-5-6-28-21(30-17)31-18-9-15(23(24,25)26)3-4-19(18)33-2/h3-9,29,32H,11-12H2,1-2H3,(H,28,30,31)
InChIKeyPLNKINFJBOKABP-UHFFFAOYSA-N
XLogP4.46
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130270690) is 3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is COc1ccc(C(F)(F)F)cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1.
What is the InChIKey of 3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is PLNKINFJBOKABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-22(12-32)11-29-20-14(10-27)7-13(8-16(20)22)17-5-6-28-21(30-17)31-18-9-15(23(24,25)26)3-4-19(18)33-2/h3-9,29,32H,11-12H2,1-2H3,(H,28,30,31).
What are the key properties of 3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 455.44 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[2-[2-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130270690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).