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

C26H24F4N8 — CID 25019935

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

2-[[(1R)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25019935) has the molecular formula C26H24F4N8 and a molecular weight of 524.53 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-fluoro-4-(4-methylpiperazin-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-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 25019935
• Molecular Formula: C26H24F4N8
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.21
• IUPAC Name: 2-[[(1R)-1-[2-fluoro-4-(4-methylpiperazin-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(N2CCN(C)CC2)cc1F
• InChI: InChI=1S/C26H24F4N8/c1-15(19-4-3-18(10-22(19)27)38-7-5-37(2)6-8-38)35-25-34-12-16(11-31)23(36-25)21-14-33-24-20(21)9-17(13-32-24)26(28,29)30/h3-4,9-10,12-15H,5-8H2,1-2H3,(H,32,33)(H,34,35,36)/t15-/m1/s1
• InChIKey: PYTBIGFWEGUAIH-OAHLLOKOSA-N
• XLogP: 4.97
• TPSA: 96.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-fluoro-4-(4-methylpiperazin-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-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25019935) is 2-[[(1R)-1-[2-fluoro-4-(4-methylpiperazin-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-[2-fluoro-4-(4-methylpiperazin-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-[2-fluoro-4-(4-methylpiperazin-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(N2CCN(C)CC2)cc1F.

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

The InChIKey is PYTBIGFWEGUAIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24F4N8/c1-15(19-4-3-18(10-22(19)27)38-7-5-37(2)6-8-38)35-25-34-12-16(11-31)23(36-25)21-14-33-24-20(21)9-17(13-32-24)26(28,29)30/h3-4,9-10,12-15H,5-8H2,1-2H3,(H,32,33)(H,34,35,36)/t15-/m1/s1.

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

2-[[(1R)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 524.53 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25019935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).