4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide

C76H100F2N15O9+ — CID 159263182

About 4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide

4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide (PubChem CID 159263182) has the molecular formula C76H100F2N15O9+ and a molecular weight of 1405.73 g/mol. Its IUPAC name is 4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide
• PubChem CID: 159263182
• Molecular Formula: C76H100F2N15O9+
• Molecular Weight: 1405.73 g/mol
• Exact Mass: 1404.78
• IUPAC Name: 4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(C2=[N+]3N=C(CCOC(F)F)N=CC3C(C3CCC(O)CC3)=C2)cc(C)n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(OC4CCCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(OC4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C27H37N5O3.C26H35N5O3.C23H27F2N5O3/c1-18(17-34-2)30-27-29-16-25-23(15-24(32(25)31-27)19-8-10-21(33)11-9-19)20-12-13-28-26(14-20)35-22-6-4-3-5-7-22;1-17(16-33-2)29-26-28-15-24-22(14-23(31(24)30-26)18-7-9-20(32)10-8-18)19-11-12-27-25(13-19)34-21-5-3-4-6-21;1-13-9-15(10-18(28-13)22(32)26-2)19-11-17(14-3-5-16(31)6-4-14)20-12-27-21(29-30(19)20)7-8-33-23(24)25/h12-16,18-19,21-22,33H,3-11,17H2,1-2H3,(H,30,31);11-15,17-18,20-21,32H,3-10,16H2,1-2H3,(H,29,30);9-12,14,16,20,23,31H,3-8H2,1-2H3/p+1/t18-,19?,21?;17-,18?,20?;/m00./s1
• InChIKey: VCEGJPPAMDJLAM-SQFZPSRWSA-O
• XLogP: 11.98
• TPSA: 286.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1405.73
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide?

The IUPAC name of 4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide (CID 159263182) is 4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide?

The canonical SMILES for 4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide is CNC(=O)c1cc(C2=[N+]3N=C(CCOC(F)F)N=CC3C(C3CCC(O)CC3)=C2)cc(C)n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(OC4CCCC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccnc(OC4CCCCC4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide?

The InChIKey is VCEGJPPAMDJLAM-SQFZPSRWSA-O. The full InChI is InChI=1S/C27H37N5O3.C26H35N5O3.C23H27F2N5O3/c1-18(17-34-2)30-27-29-16-25-23(15-24(32(25)31-27)19-8-10-21(33)11-9-19)20-12-13-28-26(14-20)35-22-6-4-3-5-7-22;1-17(16-33-2)29-26-28-15-24-22(14-23(31(24)30-26)18-7-9-20(32)10-8-18)19-11-12-27-25(13-19)34-21-5-3-4-6-21;1-13-9-15(10-18(28-13)22(32)26-2)19-11-17(14-3-5-16(31)6-4-14)20-12-27-21(29-30(19)20)7-8-33-23(24)25/h12-16,18-19,21-22,33H,3-11,17H2,1-2H3,(H,30,31);11-15,17-18,20-21,32H,3-10,16H2,1-2H3,(H,29,30);9-12,14,16,20,23,31H,3-8H2,1-2H3/p+1/t18-,19?,21?;17-,18?,20?;/m00./s1.

What are the key properties of 4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide?

4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide has a molecular weight of 1405.73 g/mol, XLogP of 11.98, 23 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-cyclohexyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(2-cyclopentyloxy-4-pyridinyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[2-(difluoromethoxy)ethyl]-5-(4-hydroxycyclohexyl)-4aH-pyrrolo[2,1-f][1,2,4]triazin-8-ium-7-yl]-N,6-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 159263182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).