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

C68H83F9N18O7S — CID 155178888

IUPAC5-[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
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(CCS(C)(=O)=O)c3)cc(C3CCC(OOC4CCC(c5cc(-c6cnn([C@H]7COCC7OC7CCC(c8cc(-c9cnn([C@H]%10CCOC%10)c9)c9cnc(N[C@@H](C)CC(F)(F)F)nn89)CC7)c6)c6cnc(N[C@@H](C)CC(F)(F)F)nn56)CC4)CC3)n2n1
InChIInChI=1S/C68H83F9N18O7S/c1-39(24-66(69,70)71)84-63-78-30-58-52(45-27-81-90(33-45)18-20-103(4,96)97)21-55(93(58)87-63)43-7-13-50(14-8-43)101-102-51-15-9-44(10-16-51)57-23-54(60-32-80-65(89-95(57)60)86-41(3)26-68(75,76)77)47-29-83-92(35-47)61-37-99-38-62(61)100-49-11-5-42(6-12-49)56-22-53(46-28-82-91(34-46)48-17-19-98-36-48)59-31-79-64(88-94(56)59)85-40(2)25-67(72,73)74/h21-23,27-35,39-44,48-51,61-62H,5-20,24-26,36-38H2,1-4H3,(H,84,87)(H,85,88)(H,86,89)/t39-,40-,41-,42?,43?,44?,48-,49?,50?,51?,61-,62?/m0/s1
InChIKeyDZBZTYSZNYBVTI-MSFUSUMDSA-N
MW1467.58 g/mol
LogP13.05
Rot. Bonds25

About 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

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 (PubChem CID 155178888) has the molecular formula C68H83F9N18O7S and a molecular weight of 1467.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID155178888
Molecular FormulaC68H83F9N18O7S
Molecular Weight1467.58 g/mol
Exact Mass1466.63
IUPAC Name5-[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
SMILESC[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(CCS(C)(=O)=O)c3)cc(C3CCC(OOC4CCC(c5cc(-c6cnn([C@H]7COCC7OC7CCC(c8cc(-c9cnn([C@H]%10CCOC%10)c9)c9cnc(N[C@@H](C)CC(F)(F)F)nn89)CC7)c6)c6cnc(N[C@@H](C)CC(F)(F)F)nn56)CC4)CC3)n2n1
InChIInChI=1S/C68H83F9N18O7S/c1-39(24-66(69,70)71)84-63-78-30-58-52(45-27-81-90(33-45)18-20-103(4,96)97)21-55(93(58)87-63)43-7-13-50(14-8-43)101-102-51-15-9-44(10-16-51)57-23-54(60-32-80-65(89-95(57)60)86-41(3)26-68(75,76)77)47-29-83-92(35-47)61-37-99-38-62(61)100-49-11-5-42(6-12-49)56-22-53(46-28-82-91(34-46)48-17-19-98-36-48)59-31-79-64(88-94(56)59)85-40(2)25-67(72,73)74/h21-23,27-35,39-44,48-51,61-62H,5-20,24-26,36-38H2,1-4H3,(H,84,87)(H,85,88)(H,86,89)/t39-,40-,41-,42?,43?,44?,48-,49?,50?,51?,61-,62?/m0/s1
InChIKeyDZBZTYSZNYBVTI-MSFUSUMDSA-N
XLogP13.05
TPSA260.41 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds25
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001467.58
LogP ≤ 513.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](CC(F)(F)F)Nc1ncc2c(-c3cnn(CCS(C)(=O)=O)c3)cc(C3CCC(OOC4CCC(c5cc(-c6cnn([C@H]7COCC7OC7CCC(c8cc(-c9cnn([C@H]%10CCOC%10)c9)c9cnc(N[C@@H](C)CC(F)(F)F)nn89)CC7)c6)c6cnc(N[C@@H](C)CC(F)(F)F)nn56)CC4)CC3)n2n1.
What is the InChIKey of 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?
The InChIKey is DZBZTYSZNYBVTI-MSFUSUMDSA-N. The full InChI is InChI=1S/C68H83F9N18O7S/c1-39(24-66(69,70)71)84-63-78-30-58-52(45-27-81-90(33-45)18-20-103(4,96)97)21-55(93(58)87-63)43-7-13-50(14-8-43)101-102-51-15-9-44(10-16-51)57-23-54(60-32-80-65(89-95(57)60)86-41(3)26-68(75,76)77)47-29-83-92(35-47)61-37-99-38-62(61)100-49-11-5-42(6-12-49)56-22-53(46-28-82-91(34-46)48-17-19-98-36-48)59-31-79-64(88-94(56)59)85-40(2)25-67(72,73)74/h21-23,27-35,39-44,48-51,61-62H,5-20,24-26,36-38H2,1-4H3,(H,84,87)(H,85,88)(H,86,89)/t39-,40-,41-,42?,43?,44?,48-,49?,50?,51?,61-,62?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1467.58 g/mol, XLogP of 13.05, 25 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155178888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).