2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C47H63F2N11O8S — CID 155178933

IUPAC2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCNS(=O)(=O)c1ccc(-c2cc(C3CCC(OC(C)(C)OC(=O)N4CC=C(c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)COC)ncc56)CC4)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)cn1
InChIInChI=1S/C47H63F2N11O8S/c1-28(26-65-6)54-44-52-24-40-36(21-38(59(40)56-44)31-7-12-34(61)13-8-31)30-17-19-58(20-18-30)46(62)68-47(3,4)67-35-14-9-32(10-15-35)39-22-37(33-11-16-42(51-23-33)69(63,64)50-5)41-25-53-45(57-60(39)41)55-29(2)27-66-43(48)49/h11,16-17,21-25,28-29,31-32,34-35,43,50,61H,7-10,12-15,18-20,26-27H2,1-6H3,(H,54,56)(H,55,57)/t28-,29-,31?,32?,34?,35?/m0/s1
InChIKeyINSGYEWKCNKCFL-RORHQAFPSA-N
MW980.15 g/mol
LogP6.95
Rot. Bonds18

About 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 155178933) has the molecular formula C47H63F2N11O8S and a molecular weight of 980.15 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID155178933
Molecular FormulaC47H63F2N11O8S
Molecular Weight980.15 g/mol
Exact Mass979.45
IUPAC Name2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCNS(=O)(=O)c1ccc(-c2cc(C3CCC(OC(C)(C)OC(=O)N4CC=C(c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)COC)ncc56)CC4)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)cn1
InChIInChI=1S/C47H63F2N11O8S/c1-28(26-65-6)54-44-52-24-40-36(21-38(59(40)56-44)31-7-12-34(61)13-8-31)30-17-19-58(20-18-30)46(62)68-47(3,4)67-35-14-9-32(10-15-35)39-22-37(33-11-16-42(51-23-33)69(63,64)50-5)41-25-53-45(57-60(39)41)55-29(2)27-66-43(48)49/h11,16-17,21-25,28-29,31-32,34-35,43,50,61H,7-10,12-15,18-20,26-27H2,1-6H3,(H,54,56)(H,55,57)/t28-,29-,31?,32?,34?,35?/m0/s1
InChIKeyINSGYEWKCNKCFL-RORHQAFPSA-N
XLogP6.95
TPSA220.96 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.15
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 155178933) is 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CNS(=O)(=O)c1ccc(-c2cc(C3CCC(OC(C)(C)OC(=O)N4CC=C(c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)COC)ncc56)CC4)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)cn1.
What is the InChIKey of 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is INSGYEWKCNKCFL-RORHQAFPSA-N. The full InChI is InChI=1S/C47H63F2N11O8S/c1-28(26-65-6)54-44-52-24-40-36(21-38(59(40)56-44)31-7-12-34(61)13-8-31)30-17-19-58(20-18-30)46(62)68-47(3,4)67-35-14-9-32(10-15-35)39-22-37(33-11-16-42(51-23-33)69(63,64)50-5)41-25-53-45(57-60(39)41)55-29(2)27-66-43(48)49/h11,16-17,21-25,28-29,31-32,34-35,43,50,61H,7-10,12-15,18-20,26-27H2,1-6H3,(H,54,56)(H,55,57)/t28-,29-,31?,32?,34?,35?/m0/s1.
What are the key properties of 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 980.15 g/mol, XLogP of 6.95, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[6-(methylsulfamoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypropan-2-yl 4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 155178933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).