(3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C27H26FN7O2 — CID 130270628

IUPAC(3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCN1CC(F)C(Oc2ccc(C#N)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)C1
InChIInChI=1S/C27H26FN7O2/c1-27(15-36)14-32-25-18(11-30)8-17(9-19(25)27)21-5-6-31-26(33-21)34-22-7-16(10-29)3-4-23(22)37-24-13-35(2)12-20(24)28/h3-9,20,24,32,36H,12-15H2,1-2H3,(H,31,33,34)/t20?,24?,27-/m1/s1
InChIKeyWLCMCSHKIUOQHF-LGYSXGNESA-N
MW499.55 g/mol
LogP3.34
Rot. Bonds6

About (3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130270628) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is (3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130270628
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name(3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCN1CC(F)C(Oc2ccc(C#N)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)C1
InChIInChI=1S/C27H26FN7O2/c1-27(15-36)14-32-25-18(11-30)8-17(9-19(25)27)21-5-6-31-26(33-21)34-22-7-16(10-29)3-4-23(22)37-24-13-35(2)12-20(24)28/h3-9,20,24,32,36H,12-15H2,1-2H3,(H,31,33,34)/t20?,24?,27-/m1/s1
InChIKeyWLCMCSHKIUOQHF-LGYSXGNESA-N
XLogP3.34
TPSA130.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130270628) is (3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is CN1CC(F)C(Oc2ccc(C#N)cc2Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n2)C1.
What is the InChIKey of (3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is WLCMCSHKIUOQHF-LGYSXGNESA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-27(15-36)14-32-25-18(11-30)8-17(9-19(25)27)21-5-6-31-26(33-21)34-22-7-16(10-29)3-4-23(22)37-24-13-35(2)12-20(24)28/h3-9,20,24,32,36H,12-15H2,1-2H3,(H,31,33,34)/t20?,24?,27-/m1/s1.
What are the key properties of (3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 499.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130270628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).