N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine

C33H35F5N6O — CID 145043241

IUPACN-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine
SMILES[H]/N=C(C(\C)=N\C1=C(C(Nc2ccnc(C(F)(F)F)c2)=C(C)CC)CNC1)/c1ccccc1NCc1c(F)cc(OCC)cc1F
InChIInChI=1S/C33H35F5N6O/c1-5-19(3)32(44-21-11-12-41-30(13-21)33(36,37)38)25-16-40-18-29(25)43-20(4)31(39)23-9-7-8-10-28(23)42-17-24-26(34)14-22(45-6-2)15-27(24)35/h7-15,39-40,42H,5-6,16-18H2,1-4H3,(H,41,44)/b32-19?,39-31+,43-20+
InChIKeyHHQAXQFVOBDJME-FSEQWFMXSA-N
MW626.67 g/mol
LogP7.87
Rot. Bonds12

About N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine

N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 145043241) has the molecular formula C33H35F5N6O and a molecular weight of 626.67 g/mol. Its IUPAC name is N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID145043241
Molecular FormulaC33H35F5N6O
Molecular Weight626.67 g/mol
Exact Mass626.28
IUPAC NameN-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine
SMILES[H]/N=C(C(\C)=N\C1=C(C(Nc2ccnc(C(F)(F)F)c2)=C(C)CC)CNC1)/c1ccccc1NCc1c(F)cc(OCC)cc1F
InChIInChI=1S/C33H35F5N6O/c1-5-19(3)32(44-21-11-12-41-30(13-21)33(36,37)38)25-16-40-18-29(25)43-20(4)31(39)23-9-7-8-10-28(23)42-17-24-26(34)14-22(45-6-2)15-27(24)35/h7-15,39-40,42H,5-6,16-18H2,1-4H3,(H,41,44)/b32-19?,39-31+,43-20+
InChIKeyHHQAXQFVOBDJME-FSEQWFMXSA-N
XLogP7.87
TPSA94.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-5-(3-methoxypropyl)-N-pyridin-4-yl-3,4-dihydropyridin-6-amine
CID 145043324
5-[(3,3-difluoroazetidin-1-yl)methyl]-2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]pyrimidin-4-amine
CID 145043470
2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-N-(2-methyl-4-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 145043236
5-(azetidin-3-ylmethyl)-N-[2-(difluoromethyl)-4-pyridinyl]-2-[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]pent-1-enyl]pyrimidin-4-amine
CID 118972211
4-[[2-(4-chloropyridine-2-carboximidoyl)anilino]methyl]-3,5-difluorophenol
CID 144714199
[[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-[4-[(3-methyl-4-pyridinyl)amino]-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]methylidene]azanium
CID 145043484
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
N-(3-ethoxyphenyl)-2-hydrazinylbenzamide
CID 62247314
2-(4-tert-butylphenoxy)-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
CID 169075439
(4-methylsulfanylphenyl) 2-[[2-(trifluoromethyl)-4-pyridinyl]amino]benzoate
CID 11596558
2,2-dimethyl-N-[2-(trifluoromethyl)-4-pyridinyl]pentanamide;ethane;4-methylphenol
CID 162732154
2-(4-methylphenoxy)-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
CID 166976301

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine (CID 145043241) is N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine is [H]/N=C(C(\C)=N\C1=C(C(Nc2ccnc(C(F)(F)F)c2)=C(C)CC)CNC1)/c1ccccc1NCc1c(F)cc(OCC)cc1F.
What is the InChIKey of N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is HHQAXQFVOBDJME-FSEQWFMXSA-N. The full InChI is InChI=1S/C33H35F5N6O/c1-5-19(3)32(44-21-11-12-41-30(13-21)33(36,37)38)25-16-40-18-29(25)43-20(4)31(39)23-9-7-8-10-28(23)42-17-24-26(34)14-22(45-6-2)15-27(24)35/h7-15,39-40,42H,5-6,16-18H2,1-4H3,(H,41,44)/b32-19?,39-31+,43-20+.
What are the key properties of N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine?
N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 626.67 g/mol, XLogP of 7.87, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]-1-iminopropan-2-ylidene]amino]-2,5-dihydro-1H-pyrrol-3-yl]-2-methylbut-1-enyl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 145043241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).