2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one

C51H68F2N12O6 — CID 155178814

IUPAC2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4C[C@@H](C)O[C@@H](C)C4)c3)cc(C3CCC(OCc4ccc(-c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)COC(F)F)ncc56)cn4)CC3)n2n1
InChIInChI=1S/C51H68F2N12O6/c1-30(27-68-7)58-49-56-23-46-42(37-21-57-63(26-37)51(5,6)47(67)62-24-32(3)71-33(4)25-62)19-44(65(46)60-49)35-11-16-40(17-12-35)69-29-38-13-8-36(20-54-38)41-18-43(34-9-14-39(66)15-10-34)64-45(41)22-55-50(61-64)59-31(2)28-70-48(52)53/h8,13,18-23,26,30-35,39-40,48,66H,9-12,14-17,24-25,27-29H2,1-7H3,(H,58,60)(H,59,61)/t30-,31-,32-,33+,34?,35?,39?,40?/m0/s1
InChIKeyBHZGMTAFKAOKQK-KHOUXGNCSA-N
MW983.18 g/mol
LogP7.82
Rot. Bonds18

About 2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one

2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one (PubChem CID 155178814) has the molecular formula C51H68F2N12O6 and a molecular weight of 983.18 g/mol. Its IUPAC name is 2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one
PubChem CID155178814
Molecular FormulaC51H68F2N12O6
Molecular Weight983.18 g/mol
Exact Mass982.54
IUPAC Name2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4C[C@@H](C)O[C@@H](C)C4)c3)cc(C3CCC(OCc4ccc(-c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)COC(F)F)ncc56)cn4)CC3)n2n1
InChIInChI=1S/C51H68F2N12O6/c1-30(27-68-7)58-49-56-23-46-42(37-21-57-63(26-37)51(5,6)47(67)62-24-32(3)71-33(4)25-62)19-44(65(46)60-49)35-11-16-40(17-12-35)69-29-38-13-8-36(20-54-38)41-18-43(34-9-14-39(66)15-10-34)64-45(41)22-55-50(61-64)59-31(2)28-70-48(52)53/h8,13,18-23,26,30-35,39-40,48,66H,9-12,14-17,24-25,27-29H2,1-7H3,(H,58,60)(H,59,61)/t30-,31-,32-,33+,34?,35?,39?,40?/m0/s1
InChIKeyBHZGMTAFKAOKQK-KHOUXGNCSA-N
XLogP7.82
TPSA192.61 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.18
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one (CID 155178814) is 2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one is COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4C[C@@H](C)O[C@@H](C)C4)c3)cc(C3CCC(OCc4ccc(-c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)COC(F)F)ncc56)cn4)CC3)n2n1.
What is the InChIKey of 2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one?
The InChIKey is BHZGMTAFKAOKQK-KHOUXGNCSA-N. The full InChI is InChI=1S/C51H68F2N12O6/c1-30(27-68-7)58-49-56-23-46-42(37-21-57-63(26-37)51(5,6)47(67)62-24-32(3)71-33(4)25-62)19-44(65(46)60-49)35-11-16-40(17-12-35)69-29-38-13-8-36(20-54-38)41-18-43(34-9-14-39(66)15-10-34)64-45(41)22-55-50(61-64)59-31(2)28-70-48(52)53/h8,13,18-23,26,30-35,39-40,48,66H,9-12,14-17,24-25,27-29H2,1-7H3,(H,58,60)(H,59,61)/t30-,31-,32-,33+,34?,35?,39?,40?/m0/s1.
What are the key properties of 2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one?
2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one has a molecular weight of 983.18 g/mol, XLogP of 7.82, 18 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[4-[[5-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 155178814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).