tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate

C32H36FN5O4 — CID 155737221

IUPACtert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(NC(=O)C4CC4c4cccnc4)cc3F)cc2)CC1
InChIInChI=1S/C32H36FN5O4/c1-32(2,3)42-31(41)38-15-13-37(14-16-38)25-10-7-21(8-11-25)29(39)35-20-23-6-9-24(17-28(23)33)36-30(40)27-18-26(27)22-5-4-12-34-19-22/h4-12,17,19,26-27H,13-16,18,20H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyUARGEMZZAJWTBT-UHFFFAOYSA-N
MW573.67 g/mol
LogP4.95
Rot. Bonds7

About tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 155737221) has the molecular formula C32H36FN5O4 and a molecular weight of 573.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID155737221
Molecular FormulaC32H36FN5O4
Molecular Weight573.67 g/mol
Exact Mass573.28
IUPAC Nametert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(NC(=O)C4CC4c4cccnc4)cc3F)cc2)CC1
InChIInChI=1S/C32H36FN5O4/c1-32(2,3)42-31(41)38-15-13-37(14-16-38)25-10-7-21(8-11-25)29(39)35-20-23-6-9-24(17-28(23)33)36-30(40)27-18-26(27)22-5-4-12-34-19-22/h4-12,17,19,26-27H,13-16,18,20H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyUARGEMZZAJWTBT-UHFFFAOYSA-N
XLogP4.95
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
(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
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
tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 159412877
tert-butyl 2-[[[(1S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 144625589
tert-butyl 4-[4-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162647853
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 155370478
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
tert-butyl 4-[[[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 135349493
tert-butyl 4-[4-[[(3-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 3698617
(1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1130084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate (CID 155737221) is tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)NCc3ccc(NC(=O)C4CC4c4cccnc4)cc3F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is UARGEMZZAJWTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O4/c1-32(2,3)42-31(41)38-15-13-37(14-16-38)25-10-7-21(8-11-25)29(39)35-20-23-6-9-24(17-28(23)33)36-30(40)27-18-26(27)22-5-4-12-34-19-22/h4-12,17,19,26-27H,13-16,18,20H2,1-3H3,(H,35,39)(H,36,40).
What are the key properties of tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 573.67 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155737221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).