1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C22H24F3N7O3S — CID 134224972

About 1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 134224972) has the molecular formula C22H24F3N7O3S and a molecular weight of 523.54 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• PubChem CID: 134224972
• Molecular Formula: C22H24F3N7O3S
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.16
• IUPAC Name: 1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• SMILES: O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncccc34)n2)CCN(S(=O)(=O)C2CC2)CC1
• InChI: InChI=1S/C22H24F3N7O3S/c23-22(24,25)13-29-20(33)21(6-10-32(11-7-21)36(34,35)14-3-4-14)31-17-5-9-27-19(30-17)16-12-28-18-15(16)2-1-8-26-18/h1-2,5,8-9,12,14H,3-4,6-7,10-11,13H2,(H,26,28)(H,29,33)(H,27,30,31)
• InChIKey: PTZJXBGBVIVWAJ-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?

The IUPAC name of 1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 134224972) is 1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

What is the SMILES notation for 1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?

The canonical SMILES for 1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is O=C(NCC(F)(F)F)C1(Nc2ccnc(-c3c[nH]c4ncccc34)n2)CCN(S(=O)(=O)C2CC2)CC1.

What is the InChIKey of 1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?

The InChIKey is PTZJXBGBVIVWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3S/c23-22(24,25)13-29-20(33)21(6-10-32(11-7-21)36(34,35)14-3-4-14)31-17-5-9-27-19(30-17)16-12-28-18-15(16)2-1-8-26-18/h1-2,5,8-9,12,14H,3-4,6-7,10-11,13H2,(H,26,28)(H,29,33)(H,27,30,31).

What are the key properties of 1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?

1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 523.54 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropylsulfonyl-4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 134224972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).