4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide

C73H96F3N17O6S — CID 157244359

About 4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide

4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide (PubChem CID 157244359) has the molecular formula C73H96F3N17O6S and a molecular weight of 1396.74 g/mol. Its IUPAC name is 4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide
• PubChem CID: 157244359
• Molecular Formula: C73H96F3N17O6S
• Molecular Weight: 1396.74 g/mol
• Exact Mass: 1395.74
• IUPAC Name: 4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide
• SMILES: CNOc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)ccn1.CNS(=O)(=O)c1ccc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cn1.OC1CCC(c2cc(-c3ccnc(N4CCCCC4)c3)c3cnc(CCCC4CC4)nn23)CC1
• InChI: InChI=1S/C28H37N5O.C23H29F3N6O2S.C22H30N6O3/c34-23-11-9-21(10-12-23)25-18-24(22-13-14-29-28(17-22)32-15-2-1-3-16-32)26-19-30-27(31-33(25)26)6-4-5-20-7-8-20;1-14-4-6-16(7-5-14)19-10-18(17-8-9-21(28-12-17)35(33,34)27-3)20-13-29-22(31-32(19)20)30-15(2)11-23(24,25)26;1-14(13-30-3)26-22-25-12-20-18(16-8-9-24-21(10-16)31-23-2)11-19(28(20)27-22)15-4-6-17(29)7-5-15/h13-14,17-21,23,34H,1-12,15-16H2;8-10,12-16,27H,4-7,11H2,1-3H3,(H,30,31);8-12,14-15,17,23,29H,4-7,13H2,1-3H3,(H,26,27)/t;14?,15-,16?;14-,15?,17?/m.00/s1
• InChIKey: AVOSNSFNQGHIDL-YCZBJJCJSA-N
• XLogP: 13.05
• TPSA: 273.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1396.74
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide?

The IUPAC name of 4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide (CID 157244359) is 4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide.

What is the SMILES notation for 4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide?

The canonical SMILES for 4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide is CNOc1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)ccn1.CNS(=O)(=O)c1ccc(-c2cc(C3CCC(C)CC3)n3nc(N[C@@H](C)CC(F)(F)F)ncc23)cn1.OC1CCC(c2cc(-c3ccnc(N4CCCCC4)c3)c3cnc(CCCC4CC4)nn23)CC1.

What is the InChIKey of 4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide?

The InChIKey is AVOSNSFNQGHIDL-YCZBJJCJSA-N. The full InChI is InChI=1S/C28H37N5O.C23H29F3N6O2S.C22H30N6O3/c34-23-11-9-21(10-12-23)25-18-24(22-13-14-29-28(17-22)32-15-2-1-3-16-32)26-19-30-27(31-33(25)26)6-4-5-20-7-8-20;1-14-4-6-16(7-5-14)19-10-18(17-8-9-21(28-12-17)35(33,34)27-3)20-13-29-22(31-32(19)20)30-15(2)11-23(24,25)26;1-14(13-30-3)26-22-25-12-20-18(16-8-9-24-21(10-16)31-23-2)11-19(28(20)27-22)15-4-6-17(29)7-5-15/h13-14,17-21,23,34H,1-12,15-16H2;8-10,12-16,27H,4-7,11H2,1-3H3,(H,30,31);8-12,14-15,17,23,29H,4-7,13H2,1-3H3,(H,26,27)/t;14?,15-,16?;14-,15?,17?/m.00/s1.

What are the key properties of 4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide?

4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide has a molecular weight of 1396.74 g/mol, XLogP of 13.05, 22 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3-cyclopropylpropyl)-5-(2-piperidin-1-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(methylaminooxy)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-methyl-5-[7-(4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyridine-2-sulfonamide is sourced from PubChem (CID 157244359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).