4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C47H61F2N13O5 — CID 155178840

IUPAC4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccc(N4CCN(OC5CCC(c6cc(-c7cnn(C8COC8)c7)c7cnc(N[C@@H](C)COC(F)F)nn67)CC5)CC4)nc3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C47H61F2N13O5/c1-29(25-64-3)54-46-51-22-42-38(18-40(61(42)56-46)31-4-9-36(63)10-5-31)33-8-13-44(50-20-33)58-14-16-59(17-15-58)67-37-11-6-32(7-12-37)41-19-39(34-21-53-60(24-34)35-27-65-28-35)43-23-52-47(57-62(41)43)55-30(2)26-66-45(48)49/h8,13,18-24,29-32,35-37,45,63H,4-7,9-12,14-17,25-28H2,1-3H3,(H,54,56)(H,55,57)/t29-,30-,31?,32?,36?,37?/m0/s1
InChIKeyTZXHADPACONRNC-LZLVBVTGSA-N
MW926.09 g/mol
LogP6.55
Rot. Bonds17

About 4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178840) has the molecular formula C47H61F2N13O5 and a molecular weight of 926.09 g/mol. Its IUPAC name is 4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178840
Molecular FormulaC47H61F2N13O5
Molecular Weight926.09 g/mol
Exact Mass925.49
IUPAC Name4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccc(N4CCN(OC5CCC(c6cc(-c7cnn(C8COC8)c7)c7cnc(N[C@@H](C)COC(F)F)nn67)CC5)CC4)nc3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C47H61F2N13O5/c1-29(25-64-3)54-46-51-22-42-38(18-40(61(42)56-46)31-4-9-36(63)10-5-31)33-8-13-44(50-20-33)58-14-16-59(17-15-58)67-37-11-6-32(7-12-37)41-19-39(34-21-53-60(24-34)35-27-65-28-35)43-23-52-47(57-62(41)43)55-30(2)26-66-45(48)49/h8,13,18-24,29-32,35-37,45,63H,4-7,9-12,14-17,25-28H2,1-3H3,(H,54,56)(H,55,57)/t29-,30-,31?,32?,36?,37?/m0/s1
InChIKeyTZXHADPACONRNC-LZLVBVTGSA-N
XLogP6.55
TPSA178.78 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.09
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178840) is 4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is COC[C@H](C)Nc1ncc2c(-c3ccc(N4CCN(OC5CCC(c6cc(-c7cnn(C8COC8)c7)c7cnc(N[C@@H](C)COC(F)F)nn67)CC5)CC4)nc3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is TZXHADPACONRNC-LZLVBVTGSA-N. The full InChI is InChI=1S/C47H61F2N13O5/c1-29(25-64-3)54-46-51-22-42-38(18-40(61(42)56-46)31-4-9-36(63)10-5-31)33-8-13-44(50-20-33)58-14-16-59(17-15-58)67-37-11-6-32(7-12-37)41-19-39(34-21-53-60(24-34)35-27-65-28-35)43-23-52-47(57-62(41)43)55-30(2)26-66-45(48)49/h8,13,18-24,29-32,35-37,45,63H,4-7,9-12,14-17,25-28H2,1-3H3,(H,54,56)(H,55,57)/t29-,30-,31?,32?,36?,37?/m0/s1.
What are the key properties of 4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 926.09 g/mol, XLogP of 6.55, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-[4-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxypiperazin-1-yl]-3-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).