2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C25H23F3N8O — CID 59414391

IUPAC2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O[C@@H]2CCN(C)C2)nc1
InChIInChI=1S/C25H23F3N8O/c1-14(15-3-4-21(30-9-15)37-18-5-6-36(2)13-18)34-24-33-10-16(8-29)22(35-24)20-12-32-23-19(20)7-17(11-31-23)25(26,27)28/h3-4,7,9-12,14,18H,5-6,13H2,1-2H3,(H,31,32)(H,33,34,35)/t14?,18-/m1/s1
InChIKeyOIBWJRGHSOXXDL-XPKAQORNSA-N
MW508.51 g/mol
LogP4.56
Rot. Bonds6

About 2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414391) has the molecular formula C25H23F3N8O and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414391
Molecular FormulaC25H23F3N8O
Molecular Weight508.51 g/mol
Exact Mass508.19
IUPAC Name2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O[C@@H]2CCN(C)C2)nc1
InChIInChI=1S/C25H23F3N8O/c1-14(15-3-4-21(30-9-15)37-18-5-6-36(2)13-18)34-24-33-10-16(8-29)22(35-24)20-12-32-23-19(20)7-17(11-31-23)25(26,27)28/h3-4,7,9-12,14,18H,5-6,13H2,1-2H3,(H,31,32)(H,33,34,35)/t14?,18-/m1/s1
InChIKeyOIBWJRGHSOXXDL-XPKAQORNSA-N
XLogP4.56
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414391) is 2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O[C@@H]2CCN(C)C2)nc1.
What is the InChIKey of 2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is OIBWJRGHSOXXDL-XPKAQORNSA-N. The full InChI is InChI=1S/C25H23F3N8O/c1-14(15-3-4-21(30-9-15)37-18-5-6-36(2)13-18)34-24-33-10-16(8-29)22(35-24)20-12-32-23-19(20)7-17(11-31-23)25(26,27)28/h3-4,7,9-12,14,18H,5-6,13H2,1-2H3,(H,31,32)(H,33,34,35)/t14?,18-/m1/s1.
What are the key properties of 2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 508.51 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).