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

C22H21ClF3N7O2 — CID 59422223

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

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 59422223) has the molecular formula C22H21ClF3N7O2 and a molecular weight of 507.90 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-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)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 59422223
• Molecular Formula: C22H21ClF3N7O2
• Molecular Weight: 507.90 g/mol
• Exact Mass: 507.14
• IUPAC Name: (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: O=C(NCC(F)(F)F)[C@H]1CN(C(=O)C2CC2)CCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
• InChI: InChI=1S/C22H21ClF3N7O2/c23-13-7-14-15(9-29-18(14)28-8-13)19-27-4-3-17(31-19)33-6-5-32(21(35)12-1-2-12)10-16(33)20(34)30-11-22(24,25)26/h3-4,7-9,12,16H,1-2,5-6,10-11H2,(H,28,29)(H,30,34)/t16-/m1/s1
• InChIKey: RMKCBAWLTQPJEI-MRXNPFEDSA-N
• XLogP: 2.78
• TPSA: 107.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.90
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-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)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 59422223) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-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)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-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)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1CN(C(=O)C2CC2)CCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.

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

The InChIKey is RMKCBAWLTQPJEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21ClF3N7O2/c23-13-7-14-15(9-29-18(14)28-8-13)19-27-4-3-17(31-19)33-6-5-32(21(35)12-1-2-12)10-16(33)20(34)30-11-22(24,25)26/h3-4,7-9,12,16H,1-2,5-6,10-11H2,(H,28,29)(H,30,34)/t16-/m1/s1.

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

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 507.90 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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)pyrimidin-4-yl]-4-(cyclopropanecarbonyl)-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 59422223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).