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

C26H24F3N7O — CID 71084951

IUPAC2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C26H24F3N7O/c1-15(16-2-4-19(5-3-16)37-20-6-8-31-9-7-20)35-25-34-12-17(11-30)23(36-25)22-14-33-24-21(22)10-18(13-32-24)26(27,28)29/h2-5,10,12-15,20,31H,6-9H2,1H3,(H,32,33)(H,34,35,36)/t15-/m1/s1
InChIKeyRDINOKPSWDVWEE-OAHLLOKOSA-N
MW507.52 g/mol
LogP5.21
Rot. Bonds6

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

2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 71084951) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID71084951
Molecular FormulaC26H24F3N7O
Molecular Weight507.52 g/mol
Exact Mass507.20
IUPAC Name2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(OC2CCNCC2)cc1
InChIInChI=1S/C26H24F3N7O/c1-15(16-2-4-19(5-3-16)37-20-6-8-31-9-7-20)35-25-34-12-17(11-30)23(36-25)22-14-33-24-21(22)10-18(13-32-24)26(27,28)29/h2-5,10,12-15,20,31H,6-9H2,1H3,(H,32,33)(H,34,35,36)/t15-/m1/s1
InChIKeyRDINOKPSWDVWEE-OAHLLOKOSA-N
XLogP5.21
TPSA111.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 71084951) is 2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)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-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(OC2CCNCC2)cc1.
What is the InChIKey of 2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is RDINOKPSWDVWEE-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-15(16-2-4-19(5-3-16)37-20-6-8-31-9-7-20)35-25-34-12-17(11-30)23(36-25)22-14-33-24-21(22)10-18(13-32-24)26(27,28)29/h2-5,10,12-15,20,31H,6-9H2,1H3,(H,32,33)(H,34,35,36)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 507.52 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(4-piperidin-4-yloxyphenyl)ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71084951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).