bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C76H101F8N17O4 — CID 159242984

IUPACbis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-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(-c3cnn(C4CN(CCC(C)(F)F)C4)c3)cc(C3CCC(O)CC3)n2n1.C[C@H](Cc1ncc2c(-c3cnn(C4CCCC4)c3)cc(C3CCC(O)CC3)n2n1)CC(F)(F)F.C[C@H](Cc1ncc2c(-c3cnn(C4CCCC4)c3)cc(C3CCC(O)CC3)n2n1)CC(F)(F)F
InChIInChI=1S/C26H37F2N7O2.2C25H32F3N5O/c1-17(16-37-3)31-25-29-12-24-22(10-23(35(24)32-25)18-4-6-21(36)7-5-18)19-11-30-34(13-19)20-14-33(15-20)9-8-26(2,27)28;2*1-16(12-25(26,27)28)10-24-29-14-23-21(18-13-30-32(15-18)19-4-2-3-5-19)11-22(33(23)31-24)17-6-8-20(34)9-7-17/h10-13,17-18,20-21,36H,4-9,14-16H2,1-3H3,(H,31,32);2*11,13-17,19-20,34H,2-10,12H2,1H3/t17-,18?,21?;2*16-,17?,20?/m011/s1
InChIKeyKUIDJVXBMRMMNL-AKRZXPKBSA-N
MW1468.74 g/mol
LogP15.67
Rot. Bonds22

About bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 159242984) has the molecular formula C76H101F8N17O4 and a molecular weight of 1468.74 g/mol. Its IUPAC name is bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Namebis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID159242984
Molecular FormulaC76H101F8N17O4
Molecular Weight1468.74 g/mol
Exact Mass1467.81
IUPAC Namebis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-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(-c3cnn(C4CN(CCC(C)(F)F)C4)c3)cc(C3CCC(O)CC3)n2n1.C[C@H](Cc1ncc2c(-c3cnn(C4CCCC4)c3)cc(C3CCC(O)CC3)n2n1)CC(F)(F)F.C[C@H](Cc1ncc2c(-c3cnn(C4CCCC4)c3)cc(C3CCC(O)CC3)n2n1)CC(F)(F)F
InChIInChI=1S/C26H37F2N7O2.2C25H32F3N5O/c1-17(16-37-3)31-25-29-12-24-22(10-23(35(24)32-25)18-4-6-21(36)7-5-18)19-11-30-34(13-19)20-14-33(15-20)9-8-26(2,27)28;2*1-16(12-25(26,27)28)10-24-29-14-23-21(18-13-30-32(15-18)19-4-2-3-5-19)11-22(33(23)31-24)17-6-8-20(34)9-7-17/h10-13,17-18,20-21,36H,4-9,14-16H2,1-3H3,(H,31,32);2*11,13-17,19-20,34H,2-10,12H2,1H3/t17-,18?,21?;2*16-,17?,20?/m011/s1
InChIKeyKUIDJVXBMRMMNL-AKRZXPKBSA-N
XLogP15.67
TPSA229.22 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.74
LogP ≤ 515.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-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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Related Compounds

N-[2-[[[4-[3-[[2-[[[4-[3-[[2-[[3-[[2-[(2-fluoro-2-methylpropoxy)-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]methoxy-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-methylpyrazol-1-yl]oxolan-2-yl]methylamino]-(4-fluorophenyl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
CID 91050275
4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178362
4-[5-[1-[2-[(1S,4S)-2,2-difluoro-4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxetan-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1-ethylcyclohexan-1-ol
CID 155178384
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178546
4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178577
3-[4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-7-[4-[[3-[4-[7-[4-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-(oxetan-2-yl)methoxy]cyclohexyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-2-oxo-1,3-oxazolidin-4-yl]oxy]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]propanenitrile
CID 155178579
4-[5-[4-[[2-[4-[2-(1,1-Difluoropropan-2-ylamino)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-4-methylpiperazin-1-yl]methyl]phenyl]-2-[[1-(methoxymethyl)cyclopropyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178616
4-[5-[1-(difluoromethyl)pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178650
4-[2-[1-(4-Fluorophenyl)propan-2-ylamino]-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178657
4-[5-[1-[1-[4-[5-[1-[2-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxy-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-2-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178673
2-[4-[7-[4-[3-[4-[7-[4-[3-[4-[7-(4-hydroxy-4-methylcyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxy-4-methylcyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]oxetan-2-yl]oxycyclohexyl]-2-[[(2S)-4,4,4-trifluorobutan-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 155178676
4-[5-(2-morpholin-4-ylpyridin-4-yl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178705

Frequently Asked Questions

What is the IUPAC name of bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 159242984) is bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-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 bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-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(-c3cnn(C4CN(CCC(C)(F)F)C4)c3)cc(C3CCC(O)CC3)n2n1.C[C@H](Cc1ncc2c(-c3cnn(C4CCCC4)c3)cc(C3CCC(O)CC3)n2n1)CC(F)(F)F.C[C@H](Cc1ncc2c(-c3cnn(C4CCCC4)c3)cc(C3CCC(O)CC3)n2n1)CC(F)(F)F.
What is the InChIKey of bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is KUIDJVXBMRMMNL-AKRZXPKBSA-N. The full InChI is InChI=1S/C26H37F2N7O2.2C25H32F3N5O/c1-17(16-37-3)31-25-29-12-24-22(10-23(35(24)32-25)18-4-6-21(36)7-5-18)19-11-30-34(13-19)20-14-33(15-20)9-8-26(2,27)28;2*1-16(12-25(26,27)28)10-24-29-14-23-21(18-13-30-32(15-18)19-4-2-3-5-19)11-22(33(23)31-24)17-6-8-20(34)9-7-17/h10-13,17-18,20-21,36H,4-9,14-16H2,1-3H3,(H,31,32);2*11,13-17,19-20,34H,2-10,12H2,1H3/t17-,18?,21?;2*16-,17?,20?/m011/s1.
What are the key properties of bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-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 1468.74 g/mol, XLogP of 15.67, 22 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[5-(1-cyclopentylpyrazol-4-yl)-2-[(2R)-4,4,4-trifluoro-2-methylbutyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol);4-[5-[1-[1-(3,3-difluorobutyl)azetidin-3-yl]pyrazol-4-yl]-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 159242984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).