4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C53H66F2N16O5 — CID 155178798

About 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178798) has the molecular formula C53H66F2N16O5 and a molecular weight of 1045.21 g/mol. Its IUPAC name is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• PubChem CID: 155178798
• Molecular Formula: C53H66F2N16O5
• Molecular Weight: 1045.21 g/mol
• Exact Mass: 1044.54
• IUPAC Name: 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
• SMILES: COC[C@H](C)N(CC(C)(c1nnc(C)o1)n1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)cn1)c1ncc2c(-c3ccnc(N4CCc5cnn(C)c5C4)c3)cc(C3CCC(O)CC3)n2n1
• InChI: InChI=1S/C53H66F2N16O5/c1-31(28-75-50(54)55)61-51-57-24-45-42(21-43(70(45)64-51)34-7-11-39(72)12-8-34)38-23-60-69(26-38)53(4,49-63-62-33(3)76-49)30-68(32(2)29-74-6)52-58-25-46-41(20-44(71(46)65-52)35-9-13-40(73)14-10-35)36-15-17-56-48(19-36)67-18-16-37-22-59-66(5)47(37)27-67/h15,17,19-26,31-32,34-35,39-40,50,72-73H,7-14,16,18,27-30H2,1-6H3,(H,61,64)/t31-,32-,34?,35?,39?,40?,53?/m0/s1
• InChIKey: QHLNRGLKABVGEX-RLAUDEIQSA-N
• XLogP: 7.07
• TPSA: 225.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.21
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178798) is 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)N(CC(C)(c1nnc(C)o1)n1cc(-c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC(F)F)ncc23)cn1)c1ncc2c(-c3ccnc(N4CCc5cnn(C)c5C4)c3)cc(C3CCC(O)CC3)n2n1.

What is the InChIKey of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

The InChIKey is QHLNRGLKABVGEX-RLAUDEIQSA-N. The full InChI is InChI=1S/C53H66F2N16O5/c1-31(28-75-50(54)55)61-51-57-24-45-42(21-43(70(45)64-51)34-7-11-39(72)12-8-34)38-23-60-69(26-38)53(4,49-63-62-33(3)76-49)30-68(32(2)29-74-6)52-58-25-46-41(20-44(71(46)65-52)35-9-13-40(73)14-10-35)36-15-17-56-48(19-36)67-18-16-37-22-59-66(5)47(37)27-67/h15,17,19-26,31-32,34-35,39-40,50,72-73H,7-14,16,18,27-30H2,1-6H3,(H,61,64)/t31-,32-,34?,35?,39?,40?,53?/m0/s1.

What are the key properties of 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?

4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1045.21 g/mol, XLogP of 7.07, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-[1-[[7-(4-hydroxycyclohexyl)-5-[2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[(2S)-1-methoxypropan-2-yl]amino]-2-(5-methyl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).