1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate

C37H48BrFN8O5 — CID 161137579

IUPAC1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCC(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3cccc(F)c3)cn2)CC1.CN(C(=O)Nc1ccc(Br)cn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H23FN4O2.C17H25BrN4O3/c1-14(26)25-10-8-18(9-11-25)24(2)20(27)23-19-7-6-16(13-22-19)15-4-3-5-17(21)12-15;1-17(2,3)25-16(24)22-9-7-13(8-10-22)21(4)15(23)20-14-6-5-12(18)11-19-14/h3-7,12-13,18H,8-11H2,1-2H3,(H,22,23,27);5-6,11,13H,7-10H2,1-4H3,(H,19,20,23)
InChIKeyUMZPOXKTZRLNAH-UHFFFAOYSA-N
MW783.74 g/mol
LogP7.07
Rot. Bonds5

About 1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate

1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate (PubChem CID 161137579) has the molecular formula C37H48BrFN8O5 and a molecular weight of 783.74 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate
PubChem CID161137579
Molecular FormulaC37H48BrFN8O5
Molecular Weight783.74 g/mol
Exact Mass782.29
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate
SMILESCC(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3cccc(F)c3)cn2)CC1.CN(C(=O)Nc1ccc(Br)cn1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H23FN4O2.C17H25BrN4O3/c1-14(26)25-10-8-18(9-11-25)24(2)20(27)23-19-7-6-16(13-22-19)15-4-3-5-17(21)12-15;1-17(2,3)25-16(24)22-9-7-13(8-10-22)21(4)15(23)20-14-6-5-12(18)11-19-14/h3-7,12-13,18H,8-11H2,1-2H3,(H,22,23,27);5-6,11,13H,7-10H2,1-4H3,(H,19,20,23)
InChIKeyUMZPOXKTZRLNAH-UHFFFAOYSA-N
XLogP7.07
TPSA140.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.74
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate 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-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 119098907
Tert-butyl 4-[[5-(2,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
CID 20829973
Tert-butyl 4-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
CID 20829974
Tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]carbamoyl-methylamino]piperidine-1-carboxylate
CID 20829978
tert-butyl N-[6-[N-(dipyridin-3-ylmethyl)-4-fluoroanilino]-2-pyridinyl]carbamate
CID 25054739
4-[2'-Cyclohexylamino-3-(4-fluorophenyl)-[2,4']bipyridinyl-6-yl]-piperazine-1-carboxylic acid tert-butyl ester
CID 58229671
tert-butyl 7-[1,1-difluoro-2-[[6-[(2-methylpropan-2-yl)oxycarbonyl-(2-pyridin-2-ylethyl)amino]-2-pyridinyl]amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 58230706
tert-butyl N-(5-bromo-6-fluoro-2-pyridinyl)-N-[(4-methyl-3-pyridinyl)methyl]carbamate
CID 58259243
tert-butyl N-[4-[[4-[4-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)piperidine-1-carbonyl]-4-fluoropiperidin-1-yl]methyl]-2-pyridinyl]carbamate
CID 58293852
tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 73437913
tert-butyl N-[1-[5-[[4-[(2-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 73438021
tert-butyl N-[1-[5-[[4-[(4-fluoro-3-pyridin-4-ylbenzoyl)amino]piperidin-1-yl]methyl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 73438283

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate (CID 161137579) is 1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate is CC(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3cccc(F)c3)cn2)CC1.CN(C(=O)Nc1ccc(Br)cn1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate?
The InChIKey is UMZPOXKTZRLNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2.C17H25BrN4O3/c1-14(26)25-10-8-18(9-11-25)24(2)20(27)23-19-7-6-16(13-22-19)15-4-3-5-17(21)12-15;1-17(2,3)25-16(24)22-9-7-13(8-10-22)21(4)15(23)20-14-6-5-12(18)11-19-14/h3-7,12-13,18H,8-11H2,1-2H3,(H,22,23,27);5-6,11,13H,7-10H2,1-4H3,(H,19,20,23).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate?
1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate has a molecular weight of 783.74 g/mol, XLogP of 7.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-[5-(3-fluorophenyl)-2-pyridinyl]-1-methylurea;tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 161137579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).