2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one

C50H62F2N14O6S — CID 155178874

IUPAC2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)c3)cc(C3CCc4c(cnn4CS(=O)(=O)c4ccc(-c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)CC(F)F)ncc56)cn4)C3)n2n1
InChIInChI=1S/C50H62F2N14O6S/c1-30(18-45(51)52)58-48-54-25-43-38(20-41(65(43)60-48)32-6-10-37(67)11-7-32)34-9-13-46(53-22-34)73(69,70)29-63-40-12-8-33(19-35(40)23-56-63)42-21-39(44-26-55-49(61-66(42)44)59-31(2)28-71-5)36-24-57-64(27-36)50(3,4)47(68)62-14-16-72-17-15-62/h9,13,20-27,30-33,37,45,67H,6-8,10-12,14-19,28-29H2,1-5H3,(H,58,60)(H,59,61)/t30-,31-,32?,33?,37?/m0/s1
InChIKeyQEEWIAMDBWXPEB-XJRLEGSUSA-N
MW1025.20 g/mol
LogP6.11
Rot. Bonds17

About 2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one

2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one (PubChem CID 155178874) has the molecular formula C50H62F2N14O6S and a molecular weight of 1025.20 g/mol. Its IUPAC name is 2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one
PubChem CID155178874
Molecular FormulaC50H62F2N14O6S
Molecular Weight1025.20 g/mol
Exact Mass1024.47
IUPAC Name2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one
SMILESCOC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)c3)cc(C3CCc4c(cnn4CS(=O)(=O)c4ccc(-c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)CC(F)F)ncc56)cn4)C3)n2n1
InChIInChI=1S/C50H62F2N14O6S/c1-30(18-45(51)52)58-48-54-25-43-38(20-41(65(43)60-48)32-6-10-37(67)11-7-32)34-9-13-46(53-22-34)73(69,70)29-63-40-12-8-33(19-35(40)23-56-63)42-21-39(44-26-55-49(61-66(42)44)59-31(2)28-71-5)36-24-57-64(27-36)50(3,4)47(68)62-14-16-72-17-15-62/h9,13,20-27,30-33,37,45,67H,6-8,10-12,14-19,28-29H2,1-5H3,(H,58,60)(H,59,61)/t30-,31-,32?,33?,37?/m0/s1
InChIKeyQEEWIAMDBWXPEB-XJRLEGSUSA-N
XLogP6.11
TPSA226.11 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001025.20
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one (CID 155178874) is 2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one is COC[C@H](C)Nc1ncc2c(-c3cnn(C(C)(C)C(=O)N4CCOCC4)c3)cc(C3CCc4c(cnn4CS(=O)(=O)c4ccc(-c5cc(C6CCC(O)CC6)n6nc(N[C@@H](C)CC(F)F)ncc56)cn4)C3)n2n1.
What is the InChIKey of 2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one?
The InChIKey is QEEWIAMDBWXPEB-XJRLEGSUSA-N. The full InChI is InChI=1S/C50H62F2N14O6S/c1-30(18-45(51)52)58-48-54-25-43-38(20-41(65(43)60-48)32-6-10-37(67)11-7-32)34-9-13-46(53-22-34)73(69,70)29-63-40-12-8-33(19-35(40)23-56-63)42-21-39(44-26-55-49(61-66(42)44)59-31(2)28-71-5)36-24-57-64(27-36)50(3,4)47(68)62-14-16-72-17-15-62/h9,13,20-27,30-33,37,45,67H,6-8,10-12,14-19,28-29H2,1-5H3,(H,58,60)(H,59,61)/t30-,31-,32?,33?,37?/m0/s1.
What are the key properties of 2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one?
2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one has a molecular weight of 1025.20 g/mol, XLogP of 6.11, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[1-[[5-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]sulfonylmethyl]-4,5,6,7-tetrahydroindazol-5-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 155178874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).