2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C61H64F10N12O5 — CID 155200466

IUPAC2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(OCCc4nnc(CC5(c6cc(C7CC7)nc(N7Cc8c(cc(CN9CCC(F)(F)[C@H](C)C9)cc8C(F)(F)F)C7=O)c6)COC5)n4C)n2)C3=O)CCC1(F)F
InChIInChI=1S/C61H64F10N12O5/c1-34-23-80(10-8-58(34,62)63)25-36-13-41-43(45(15-36)60(66,67)68)27-82(54(41)84)49-18-39(17-47(73-49)38-5-6-38)57(31-87-32-57)22-52-77-76-48(79(52)4)7-12-88-53-20-40(56(29-86-30-56)21-51-75-72-33-78(51)3)19-50(74-53)83-28-44-42(55(83)85)14-37(16-46(44)61(69,70)71)26-81-11-9-59(64,65)35(2)24-81/h13-20,33-35,38H,5-12,21-32H2,1-4H3/t34-,35-/m1/s1
InChIKeyVARIJJDQHBJIDJ-VSJLXWSYSA-N
MW1235.24 g/mol
LogP9.57
Rot. Bonds17

About 2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 155200466) has the molecular formula C61H64F10N12O5 and a molecular weight of 1235.24 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID155200466
Molecular FormulaC61H64F10N12O5
Molecular Weight1235.24 g/mol
Exact Mass1234.50
IUPAC Name2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(OCCc4nnc(CC5(c6cc(C7CC7)nc(N7Cc8c(cc(CN9CCC(F)(F)[C@H](C)C9)cc8C(F)(F)F)C7=O)c6)COC5)n4C)n2)C3=O)CCC1(F)F
InChIInChI=1S/C61H64F10N12O5/c1-34-23-80(10-8-58(34,62)63)25-36-13-41-43(45(15-36)60(66,67)68)27-82(54(41)84)49-18-39(17-47(73-49)38-5-6-38)57(31-87-32-57)22-52-77-76-48(79(52)4)7-12-88-53-20-40(56(29-86-30-56)21-51-75-72-33-78(51)3)19-50(74-53)83-28-44-42(55(83)85)14-37(16-46(44)61(69,70)71)26-81-11-9-59(64,65)35(2)24-81/h13-20,33-35,38H,5-12,21-32H2,1-4H3/t34-,35-/m1/s1
InChIKeyVARIJJDQHBJIDJ-VSJLXWSYSA-N
XLogP9.57
TPSA161.99 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.24
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 155200466) is 2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@@H]1CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cc(C4(Cc5nncn5C)COC4)cc(OCCc4nnc(CC5(c6cc(C7CC7)nc(N7Cc8c(cc(CN9CCC(F)(F)[C@H](C)C9)cc8C(F)(F)F)C7=O)c6)COC5)n4C)n2)C3=O)CCC1(F)F.
What is the InChIKey of 2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is VARIJJDQHBJIDJ-VSJLXWSYSA-N. The full InChI is InChI=1S/C61H64F10N12O5/c1-34-23-80(10-8-58(34,62)63)25-36-13-41-43(45(15-36)60(66,67)68)27-82(54(41)84)49-18-39(17-47(73-49)38-5-6-38)57(31-87-32-57)22-52-77-76-48(79(52)4)7-12-88-53-20-40(56(29-86-30-56)21-51-75-72-33-78(51)3)19-50(74-53)83-28-44-42(55(83)85)14-37(16-46(44)61(69,70)71)26-81-11-9-59(64,65)35(2)24-81/h13-20,33-35,38H,5-12,21-32H2,1-4H3/t34-,35-/m1/s1.
What are the key properties of 2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 1235.24 g/mol, XLogP of 9.57, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopropyl-4-[3-[[5-[2-[[6-[5-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]oxy]ethyl]-4-methyl-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 155200466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).