5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C22H19ClFN5O2 — CID 130271048

IUPAC5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1ccc(Cl)cc1Nc1ncc(F)c(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C22H19ClFN5O2/c1-22(11-30)10-27-19-13(8-25)5-12(6-15(19)22)20-16(24)9-26-21(29-20)28-17-7-14(23)3-4-18(17)31-2/h3-7,9,27,30H,10-11H2,1-2H3,(H,26,28,29)
InChIKeyFXIOHTXAGOPZHQ-UHFFFAOYSA-N
MW439.88 g/mol
LogP4.24
Rot. Bonds5

About 5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130271048) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is 5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130271048
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1ccc(Cl)cc1Nc1ncc(F)c(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C22H19ClFN5O2/c1-22(11-30)10-27-19-13(8-25)5-12(6-15(19)22)20-16(24)9-26-21(29-20)28-17-7-14(23)3-4-18(17)31-2/h3-7,9,27,30H,10-11H2,1-2H3,(H,26,28,29)
InChIKeyFXIOHTXAGOPZHQ-UHFFFAOYSA-N
XLogP4.24
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130271048) is 5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is COc1ccc(Cl)cc1Nc1ncc(F)c(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1.
What is the InChIKey of 5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is FXIOHTXAGOPZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c1-22(11-30)10-27-19-13(8-25)5-12(6-15(19)22)20-16(24)9-26-21(29-20)28-17-7-14(23)3-4-18(17)31-2/h3-7,9,27,30H,10-11H2,1-2H3,(H,26,28,29).
What are the key properties of 5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 439.88 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chloro-2-methoxyanilino)-5-fluoropyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130271048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).