(3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C24H26F3N5O3S — CID 164964723

About (3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 164964723) has the molecular formula C24H26F3N5O3S and a molecular weight of 521.57 g/mol. Its IUPAC name is (3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 164964723
• Molecular Formula: C24H26F3N5O3S
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.17
• IUPAC Name: (3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1C1CC1
• InChI: InChI=1S/C24H26F3N5O3S/c1-15-11-28-22-18(9-10-32(22)36(34,35)17-5-3-2-4-6-17)21(15)30-20-13-31(12-19(20)16-7-8-16)23(33)29-14-24(25,26)27/h2-6,9-11,16,19-20H,7-8,12-14H2,1H3,(H,28,30)(H,29,33)/t19-,20-/m0/s1
• InChIKey: KHFBHWCUGRVHFN-PMACEKPBSA-N
• XLogP: 3.98
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 164964723) is (3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1N[C@H]1CN(C(=O)NCC(F)(F)F)C[C@H]1C1CC1.

What is the InChIKey of (3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is KHFBHWCUGRVHFN-PMACEKPBSA-N. The full InChI is InChI=1S/C24H26F3N5O3S/c1-15-11-28-22-18(9-10-32(22)36(34,35)17-5-3-2-4-6-17)21(15)30-20-13-31(12-19(20)16-7-8-16)23(33)29-14-24(25,26)27/h2-6,9-11,16,19-20H,7-8,12-14H2,1H3,(H,28,30)(H,29,33)/t19-,20-/m0/s1.

What are the key properties of (3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-[[1-(benzenesulfonyl)-5-methylpyrrolo[2,3-b]pyridin-4-yl]amino]-4-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 164964723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).