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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C72H93F9N16O5S — CID 158736799

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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(CCS(C)(=O)=O)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/2C25H32F3N5O.C22H29F3N6O3S/c2*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;1-14(10-22(23,24)25)28-21-26-12-20-18(16-11-27-30(13-16)7-8-35(2,33)34)9-19(31(20)29-21)15-3-5-17(32)6-4-15/h2*11,13-17,19-20,34H,2-10,12H2,1H3;9,11-15,17,32H,3-8,10H2,1-2H3,(H,28,29)/t2*16-,17?,20?;14-,15?,17?/m110/s1
InChIKeyILTXSTZGHMQARM-CUXNMVOSSA-N
MW1465.69 g/mol
LogP15.12
Rot. Bonds20

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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 158736799) has the molecular formula C72H93F9N16O5S and a molecular weight of 1465.69 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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID158736799
Molecular FormulaC72H93F9N16O5S
Molecular Weight1465.69 g/mol
Exact Mass1464.71
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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(CCS(C)(=O)=O)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/2C25H32F3N5O.C22H29F3N6O3S/c2*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;1-14(10-22(23,24)25)28-21-26-12-20-18(16-11-27-30(13-16)7-8-35(2,33)34)9-19(31(20)29-21)15-3-5-17(32)6-4-15/h2*11,13-17,19-20,34H,2-10,12H2,1H3;9,11-15,17,32H,3-8,10H2,1-2H3,(H,28,29)/t2*16-,17?,20?;14-,15?,17?/m110/s1
InChIKeyILTXSTZGHMQARM-CUXNMVOSSA-N
XLogP15.12
TPSA250.89 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.69
LogP ≤ 515.12
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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Related Compounds

4-[2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]-5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178573
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
5-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-7-[4-[4-[5-[1-[(3S)-4-[4-[5-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]oxyoxolan-3-yl]pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexyl]peroxycyclohexyl]-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 155178888
4-[5-[1-(2-methylsulfonylethyl)pyrazol-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 156384293
[1-[6-[6-(Difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-5,5-difluoro-2-methylpiperidin-3-yl]methanol;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-4,4-difluoropiperidin-3-amine;4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-1-imino-1,4-thiazinane 1-oxide;1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-3-methylpiperidin-3-amine;1-[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]ethanamine;[1-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]methanamine
CID 157353946
4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-1-(difluoromethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;1-[[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]methyl]cyclopropane-1-carbonitrile
CID 157523065
4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2R)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-[3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(3-methylphenyl)-5-[1-(oxetan-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 157859979
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(oxetan-3-yl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(1S,5R)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-[4-(trifluoromethylsulfonyl)piperazin-1-yl]-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 158060684
4-[5-(5-ethylsulfonyl-3-pyridinyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;7-(4-methylcyclohexyl)-5-(1H-pyrazol-4-yl)-N-[(2S)-4,4,4-trifluorobutan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 158183759
4-[5-(1-cyclobutylpyrazol-4-yl)-2-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[6-(methylsulfonimidoyl)-3-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 158194049
4-[5-[2-(6-azaspiro[3.4]octan-6-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[2-(4-cyclopropylsulfonylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-[(1R,5S)-8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 158306634
1-[3-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]azetidin-1-yl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[1-(2-methylsulfonylethyl)pyrazol-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 158341057

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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-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-(2-methylsulfonylethyl)pyrazol-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 158736799) 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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(CCS(C)(=O)=O)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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is ILTXSTZGHMQARM-CUXNMVOSSA-N. The full InChI is InChI=1S/2C25H32F3N5O.C22H29F3N6O3S/c2*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;1-14(10-22(23,24)25)28-21-26-12-20-18(16-11-27-30(13-16)7-8-35(2,33)34)9-19(31(20)29-21)15-3-5-17(32)6-4-15/h2*11,13-17,19-20,34H,2-10,12H2,1H3;9,11-15,17,32H,3-8,10H2,1-2H3,(H,28,29)/t2*16-,17?,20?;14-,15?,17?/m110/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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1465.69 g/mol, XLogP of 15.12, 20 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-(2-methylsulfonylethyl)pyrazol-4-yl]-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 158736799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).