N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid

C30H33F4N5O4 — CID 172873554

IUPACN-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid
SMILESC.O=C(NCc1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1F)c1ccc(N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28FN5O2.C2HF3O2.CH4/c28-25-14-21(32-27(35)24-15-23(24)19-2-1-9-30-16-19)6-3-20(25)17-31-26(34)18-4-7-22(8-5-18)33-12-10-29-11-13-33;3-2(4,5)1(6)7;/h1-9,14,16,23-24,29H,10-13,15,17H2,(H,31,34)(H,32,35);(H,6,7);1H4/t23-,24+;;/m1../s1
InChIKeyPLOFURFVYKFVHQ-WCJQCITJSA-N
MW603.62 g/mol
LogP4.57
Rot. Bonds7

About N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid

N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid (PubChem CID 172873554) has the molecular formula C30H33F4N5O4 and a molecular weight of 603.62 g/mol. Its IUPAC name is N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid
PubChem CID172873554
Molecular FormulaC30H33F4N5O4
Molecular Weight603.62 g/mol
Exact Mass603.25
IUPAC NameN-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid
SMILESC.O=C(NCc1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1F)c1ccc(N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28FN5O2.C2HF3O2.CH4/c28-25-14-21(32-27(35)24-15-23(24)19-2-1-9-30-16-19)6-3-20(25)17-31-26(34)18-4-7-22(8-5-18)33-12-10-29-11-13-33;3-2(4,5)1(6)7;/h1-9,14,16,23-24,29H,10-13,15,17H2,(H,31,34)(H,32,35);(H,6,7);1H4/t23-,24+;;/m1../s1
InChIKeyPLOFURFVYKFVHQ-WCJQCITJSA-N
XLogP4.57
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.62
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 155737221
N-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methyl]-4-[4-[3-[(5-nitro-2-pyridinyl)disulfanyl]propanoyl]piperazin-1-yl]benzamide
CID 165375882
4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 155370478
(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate
CID 155737236
2-[[4-[(2-fluorophenyl)methylcarbamoyl]phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974926
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 142446879
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
(1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1130084
(1R)-N-(1,2-benzothiazol-6-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 139505454
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146059279

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid (CID 172873554) is N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid is C.O=C(NCc1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1F)c1ccc(N2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid?
The InChIKey is PLOFURFVYKFVHQ-WCJQCITJSA-N. The full InChI is InChI=1S/C27H28FN5O2.C2HF3O2.CH4/c28-25-14-21(32-27(35)24-15-23(24)19-2-1-9-30-16-19)6-3-20(25)17-31-26(34)18-4-7-22(8-5-18)33-12-10-29-11-13-33;3-2(4,5)1(6)7;/h1-9,14,16,23-24,29H,10-13,15,17H2,(H,31,34)(H,32,35);(H,6,7);1H4/t23-,24+;;/m1../s1.
What are the key properties of N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid?
N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid has a molecular weight of 603.62 g/mol, XLogP of 4.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methyl]-4-piperazin-1-ylbenzamide;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172873554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).