1-cyclopropylsulfonyl-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C22H23F4N7O3S — CID 134225040

About 1-cyclopropylsulfonyl-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-cyclopropylsulfonyl-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 134225040) has the molecular formula C22H23F4N7O3S and a molecular weight of 541.53 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-[[5-fluoro-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-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
• PubChem CID: 134225040
• Molecular Formula: C22H23F4N7O3S
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.15
• IUPAC Name: 1-cyclopropylsulfonyl-4-[[5-fluoro-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(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)CCN(S(=O)(=O)C2CC2)CC1
• InChI: InChI=1S/C22H23F4N7O3S/c23-16-11-29-18(15-10-28-17-14(15)2-1-7-27-17)31-19(16)32-21(20(34)30-12-22(24,25)26)5-8-33(9-6-21)37(35,36)13-3-4-13/h1-2,7,10-11,13H,3-6,8-9,12H2,(H,27,28)(H,30,34)(H,29,31,32)
• InChIKey: GRHPCHZASBAYLM-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-[[5-fluoro-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-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 134225040) is 1-cyclopropylsulfonyl-4-[[5-fluoro-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-[[5-fluoro-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-[[5-fluoro-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(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)CCN(S(=O)(=O)C2CC2)CC1.

What is the InChIKey of 1-cyclopropylsulfonyl-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?

The InChIKey is GRHPCHZASBAYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N7O3S/c23-16-11-29-18(15-10-28-17-14(15)2-1-7-27-17)31-19(16)32-21(20(34)30-12-22(24,25)26)5-8-33(9-6-21)37(35,36)13-3-4-13/h1-2,7,10-11,13H,3-6,8-9,12H2,(H,27,28)(H,30,34)(H,29,31,32).

What are the key properties of 1-cyclopropylsulfonyl-4-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?

1-cyclopropylsulfonyl-4-[[5-fluoro-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 541.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropylsulfonyl-4-[[5-fluoro-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 134225040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).