2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C22H17F3N6O — CID 59414408

IUPAC2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCOc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1
InChIInChI=1S/C22H17F3N6O/c1-12(13-3-5-16(32-2)6-4-13)30-21-29-9-14(8-26)19(31-21)18-11-28-20-17(18)7-15(10-27-20)22(23,24)25/h3-7,9-12H,1-2H3,(H,27,28)(H,29,30,31)/t12-/m1/s1
InChIKeyIAHCFSQDFALDPQ-GFCCVEGCSA-N
MW438.41 g/mol
LogP5.09
Rot. Bonds5

About 2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414408) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414408
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCOc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1
InChIInChI=1S/C22H17F3N6O/c1-12(13-3-5-16(32-2)6-4-13)30-21-29-9-14(8-26)19(31-21)18-11-28-20-17(18)7-15(10-27-20)22(23,24)25/h3-7,9-12H,1-2H3,(H,27,28)(H,29,30,31)/t12-/m1/s1
InChIKeyIAHCFSQDFALDPQ-GFCCVEGCSA-N
XLogP5.09
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414408) is 2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is COc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.
What is the InChIKey of 2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is IAHCFSQDFALDPQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H17F3N6O/c1-12(13-3-5-16(32-2)6-4-13)30-21-29-9-14(8-26)19(31-21)18-11-28-20-17(18)7-15(10-27-20)22(23,24)25/h3-7,9-12H,1-2H3,(H,27,28)(H,29,30,31)/t12-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 438.41 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).