(2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide

C36H48F4N6O2 — CID 164869007

IUPAC(2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
SMILES[H]/N=C(/[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCN(C)C[C@@H]5C(C)C)cc4C(F)(F)F)C3=O)c2)COC1)N(NC)C1CCCCC1
InChIInChI=1S/C36H48F4N6O2/c1-23(2)31-20-43(4)13-14-44(31)18-24-15-28-29(30(16-24)36(38,39)40)19-45(34(28)47)27-12-8-9-25(17-27)35(21-48-22-35)32(37)33(41)46(42-3)26-10-6-5-7-11-26/h8-9,12,15-17,23,26,31-32,41-42H,5-7,10-11,13-14,18-22H2,1-4H3/b41-33-/t31-,32-/m1/s1
InChIKeyCVRBILZNGKRYOT-HJCQYWEZSA-N
MW672.81 g/mol
LogP5.99
Rot. Bonds9

About (2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide

(2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide (PubChem CID 164869007) has the molecular formula C36H48F4N6O2 and a molecular weight of 672.81 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
PubChem CID164869007
Molecular FormulaC36H48F4N6O2
Molecular Weight672.81 g/mol
Exact Mass672.38
IUPAC Name(2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide
SMILES[H]/N=C(/[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCN(C)C[C@@H]5C(C)C)cc4C(F)(F)F)C3=O)c2)COC1)N(NC)C1CCCCC1
InChIInChI=1S/C36H48F4N6O2/c1-23(2)31-20-43(4)13-14-44(31)18-24-15-28-29(30(16-24)36(38,39)40)19-45(34(28)47)27-12-8-9-25(17-27)35(21-48-22-35)32(37)33(41)46(42-3)26-10-6-5-7-11-26/h8-9,12,15-17,23,26,31-32,41-42H,5-7,10-11,13-14,18-22H2,1-4H3/b41-33-/t31-,32-/m1/s1
InChIKeyCVRBILZNGKRYOT-HJCQYWEZSA-N
XLogP5.99
TPSA75.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.81
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[[(3R,4R)-3,4-difluoropiperidin-1-yl]methyl]-2-[3-[3-[(9-ethenyl-3-methyl-2,4,5,6,7,8-hexahydro-1,3-diazonin-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360418
2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360524
2-[3-[3-[5-[(6-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N'-methyl-N-(methylamino)ethanimidamide
CID 139360574
2-[3-[3-[(5-cyclopentyl-3,6-dimethyl-1,3-diazinan-4-yl)methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360702
2-[3-[3-[5-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide
CID 139360844
N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide
CID 139360852
2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-propan-2-ylmorpholin-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360880
N-[1-[3-[3-[5-(4,4-difluoropiperidin-1-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]heptan-2-ylamino]-N'-methylmethanimidamide
CID 139360993
2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-6-[[2-(2,2,2-trifluoroethyl)morpholin-4-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361185
2-[[2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 139361201
6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361203
2-[3-[3-[5-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 139361281

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?
The IUPAC name of (2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide (CID 164869007) is (2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide is [H]/N=C(/[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCN(C)C[C@@H]5C(C)C)cc4C(F)(F)F)C3=O)c2)COC1)N(NC)C1CCCCC1.
What is the InChIKey of (2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?
The InChIKey is CVRBILZNGKRYOT-HJCQYWEZSA-N. The full InChI is InChI=1S/C36H48F4N6O2/c1-23(2)31-20-43(4)13-14-44(31)18-24-15-28-29(30(16-24)36(38,39)40)19-45(34(28)47)27-12-8-9-25(17-27)35(21-48-22-35)32(37)33(41)46(42-3)26-10-6-5-7-11-26/h8-9,12,15-17,23,26,31-32,41-42H,5-7,10-11,13-14,18-22H2,1-4H3/b41-33-/t31-,32-/m1/s1.
What are the key properties of (2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide?
(2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide has a molecular weight of 672.81 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-fluoro-N-(methylamino)-2-[3-[3-[5-[[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]ethanimidamide is sourced from PubChem (CID 164869007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).