(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C21H17ClF4N8O2 — CID 24885064

About (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 24885064) has the molecular formula C21H17ClF4N8O2 and a molecular weight of 524.87 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 24885064
• Molecular Formula: C21H17ClF4N8O2
• Molecular Weight: 524.87 g/mol
• Exact Mass: 524.11
• IUPAC Name: (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: N#CCC(=O)N1CCN(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)[C@@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C21H17ClF4N8O2/c22-11-5-12-13(7-29-17(12)28-6-11)18-30-8-14(23)19(32-18)34-4-3-33(16(35)1-2-27)9-15(34)20(36)31-10-21(24,25)26/h5-8,15H,1,3-4,9-10H2,(H,28,29)(H,31,36)/t15-/m1/s1
• InChIKey: DIYCHLREWUTTGX-OAHLLOKOSA-N
• XLogP: 2.42
• TPSA: 130.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.87
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 24885064) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is N#CCC(=O)N1CCN(c2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)[C@@H](C(=O)NCC(F)(F)F)C1.

What is the InChIKey of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is DIYCHLREWUTTGX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H17ClF4N8O2/c22-11-5-12-13(7-29-17(12)28-6-11)18-30-8-14(23)19(32-18)34-4-3-33(16(35)1-2-27)9-15(34)20(36)31-10-21(24,25)26/h5-8,15H,1,3-4,9-10H2,(H,28,29)(H,31,36)/t15-/m1/s1.

What are the key properties of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 524.87 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-(2-cyanoacetyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 24885064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).