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

C26H24F3N7O — CID 71102080

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

2-[[(1R)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 71102080) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-[[(1R)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 71102080
• Molecular Formula: C26H24F3N7O
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.20
• IUPAC Name: 2-[[(1R)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(OC2CCN(C)C2)cc1
• InChI: InChI=1S/C26H24F3N7O/c1-15(16-3-5-19(6-4-16)37-20-7-8-36(2)14-20)34-25-33-11-17(10-30)23(35-25)22-13-32-24-21(22)9-18(12-31-24)26(27,28)29/h3-6,9,11-13,15,20H,7-8,14H2,1-2H3,(H,31,32)(H,33,34,35)/t15-,20?/m1/s1
• InChIKey: COOLXKGZIMVQKB-IWPPFLRJSA-N
• XLogP: 5.17
• TPSA: 102.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[(1R)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 71102080) is 2-[[(1R)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]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-(1-methylpyrrolidin-3-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(1R)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]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(OC2CCN(C)C2)cc1.

What is the InChIKey of 2-[[(1R)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is COOLXKGZIMVQKB-IWPPFLRJSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-15(16-3-5-19(6-4-16)37-20-7-8-36(2)14-20)34-25-33-11-17(10-30)23(35-25)22-13-32-24-21(22)9-18(12-31-24)26(27,28)29/h3-6,9,11-13,15,20H,7-8,14H2,1-2H3,(H,31,32)(H,33,34,35)/t15-,20?/m1/s1.

What are the key properties of 2-[[(1R)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[[(1R)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]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 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71102080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).