methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate

C35H36FN5O5 — CID 143452112

IUPACmethyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C(N)=O)c4-c4ccc(F)cc4)ccc3C)CC2)cc1
InChIInChI=1S/C35H36FN5O5/c1-21-5-14-27(19-28(21)32(43)40-17-15-23(16-18-40)22-6-8-25(9-7-22)33(44)46-4)39-31(42)29-20-38-41(35(2,3)34(37)45)30(29)24-10-12-26(36)13-11-24/h5-14,19-20,23H,15-18H2,1-4H3,(H2,37,45)(H,39,42)
InChIKeyJLQZCSMOXJOUSA-UHFFFAOYSA-N
MW625.70 g/mol
LogP5.28
Rot. Bonds8

About methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate

methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate (PubChem CID 143452112) has the molecular formula C35H36FN5O5 and a molecular weight of 625.70 g/mol. Its IUPAC name is methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate
PubChem CID143452112
Molecular FormulaC35H36FN5O5
Molecular Weight625.70 g/mol
Exact Mass625.27
IUPAC Namemethyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C(N)=O)c4-c4ccc(F)cc4)ccc3C)CC2)cc1
InChIInChI=1S/C35H36FN5O5/c1-21-5-14-27(19-28(21)32(43)40-17-15-23(16-18-40)22-6-8-25(9-7-22)33(44)46-4)39-31(42)29-20-38-41(35(2,3)34(37)45)30(29)24-10-12-26(36)13-11-24/h5-14,19-20,23H,15-18H2,1-4H3,(H2,37,45)(H,39,42)
InChIKeyJLQZCSMOXJOUSA-UHFFFAOYSA-N
XLogP5.28
TPSA136.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate with MolForge

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Related Compounds

Methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate
CID 72546772
4-{1-[5-({[1-t-Butyl-5-(4-fluorophenyl)-1h-pyrazole-4-yl] carbonyl}amino)-2-chlorobenzoyl]piperidin-4-yl}benzoic acid
CID 16660006
4-[4-[4-[[1-(4-Fluorophenyl)-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]piperidine-1-carbonyl]benzoic acid
CID 25117577
(4-Fluorophenyl)methyl 4-[4-[3-carbamoyl-4-(carbamoylamino)pyrazol-1-yl]phenyl]-2-fluorobenzoate
CID 60032429
(2-Fluorophenyl)methyl 4-[4-[3-carbamoyl-4-(carbamoylamino)pyrazol-1-yl]phenyl]-2-fluorobenzoate
CID 60032567
(3-Fluorophenyl)methyl 4-[4-[3-carbamoyl-4-(carbamoylamino)pyrazol-1-yl]phenyl]-2-fluorobenzoate
CID 60032587
Ethyl 3-[4-[5-cyclopropyl-4-[3-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]pyrazol-1-yl]piperidin-1-yl]benzoate
CID 67435051
Methyl 4-{[5-{[(trans-4-tert-butylcyclohexyl)amino]carbonyl}-3-(3,4.5-trifluorophenyl)-1H-pyrazol-1-yl]methyl}benzoate
CID 68427820
4-{[1-(5-Fluoro-2-methylbenzoyl)-1H-pyrazole-3-carbonyl]amino}benzoic acid methyl ester
CID 69632300
methyl 4-[(Z)-1-(4-fluorophenyl)-3-oxo-1-[[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]amino]but-1-en-2-yl]benzoate
CID 90210033
2-(methoxymethyl)-N-[(7S)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 118693775
methyl 3-[C-(4-fluorophenyl)-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 123813023

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate (CID 143452112) is methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(C(=O)c3cc(NC(=O)c4cnn(C(C)(C)C(N)=O)c4-c4ccc(F)cc4)ccc3C)CC2)cc1.
What is the InChIKey of methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate?
The InChIKey is JLQZCSMOXJOUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O5/c1-21-5-14-27(19-28(21)32(43)40-17-15-23(16-18-40)22-6-8-25(9-7-22)33(44)46-4)39-31(42)29-20-38-41(35(2,3)34(37)45)30(29)24-10-12-26(36)13-11-24/h5-14,19-20,23H,15-18H2,1-4H3,(H2,37,45)(H,39,42).
What are the key properties of methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate?
methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate has a molecular weight of 625.70 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[5-[[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylbenzoyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 143452112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).