2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate

C26H29ClF3N7O3 — CID 139420565

About 2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate

2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate (PubChem CID 139420565) has the molecular formula C26H29ClF3N7O3 and a molecular weight of 580.01 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate
• PubChem CID: 139420565
• Molecular Formula: C26H29ClF3N7O3
• Molecular Weight: 580.01 g/mol
• Exact Mass: 579.20
• IUPAC Name: 2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NC(=O)OCC(F)(F)F)cc2nc1N1CCC(N)C1
• InChI: InChI=1S/C26H29ClF3N7O3/c1-15-12-37-22(33-23(15)35-9-7-17(31)13-35)11-20(34-37)21-4-2-3-8-36(21)24(38)18-10-16(27)5-6-19(18)32-25(39)40-14-26(28,29)30/h5-6,10-12,17,21H,2-4,7-9,13-14,31H2,1H3,(H,32,39)/t17?,21-/m0/s1
• InChIKey: IRDGFMUXFCBPRQ-LFABVHOISA-N
• XLogP: 4.71
• TPSA: 118.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.01
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate?

The IUPAC name of 2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate (CID 139420565) is 2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate.

What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate?

The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NC(=O)OCC(F)(F)F)cc2nc1N1CCC(N)C1.

What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate?

The InChIKey is IRDGFMUXFCBPRQ-LFABVHOISA-N. The full InChI is InChI=1S/C26H29ClF3N7O3/c1-15-12-37-22(33-23(15)35-9-7-17(31)13-35)11-20(34-37)21-4-2-3-8-36(21)24(38)18-10-16(27)5-6-19(18)32-25(39)40-14-26(28,29)30/h5-6,10-12,17,21H,2-4,7-9,13-14,31H2,1H3,(H,32,39)/t17?,21-/m0/s1.

What are the key properties of 2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate?

2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate has a molecular weight of 580.01 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl N-[2-[(2S)-2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate is sourced from PubChem (CID 139420565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).