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

C25H20F3N7O — CID 25019933

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

2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25019933) has the molecular formula C25H20F3N7O and a molecular weight of 491.48 g/mol. Its IUPAC name is 2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 25019933
• Molecular Formula: C25H20F3N7O
• Molecular Weight: 491.48 g/mol
• Exact Mass: 491.17
• IUPAC Name: 2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]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(N2CCCC2=O)cc1
• InChI: InChI=1S/C25H20F3N7O/c1-14(15-4-6-18(7-5-15)35-8-2-3-21(35)36)33-24-32-11-16(10-29)22(34-24)20-13-31-23-19(20)9-17(12-30-23)25(26,27)28/h4-7,9,11-14H,2-3,8H2,1H3,(H,30,31)(H,32,33,34)/t14-/m1/s1
• InChIKey: TYOVCNOMFYNNCG-CQSZACIVSA-N
• XLogP: 5.21
• TPSA: 110.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.48
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25019933) is 2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]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-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]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(N2CCCC2=O)cc1.

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

The InChIKey is TYOVCNOMFYNNCG-CQSZACIVSA-N. The full InChI is InChI=1S/C25H20F3N7O/c1-14(15-4-6-18(7-5-15)35-8-2-3-21(35)36)33-24-32-11-16(10-29)22(34-24)20-13-31-23-19(20)9-17(12-30-23)25(26,27)28/h4-7,9,11-14H,2-3,8H2,1H3,(H,30,31)(H,32,33,34)/t14-/m1/s1.

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

2-[[(1R)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 491.48 g/mol, XLogP of 5.21, 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-(2-oxopyrrolidin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25019933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).