methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate

C29H27FN4O4 — CID 171684337

IUPACmethyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(C3CCN(C(=O)c4[nH]nc5c(F)cccc45)CC3)cc2)c(C)c1
InChIInChI=1S/C29H27FN4O4/c1-17-16-20(29(37)38-2)8-11-22(17)27(35)31-21-9-6-18(7-10-21)19-12-14-34(15-13-19)28(36)26-23-4-3-5-24(30)25(23)32-33-26/h3-11,16,19H,12-15H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyDYBZVTFXZHNYHI-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.07
Rot. Bonds5

About methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate

methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate (PubChem CID 171684337) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate
PubChem CID171684337
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC Namemethyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(C3CCN(C(=O)c4[nH]nc5c(F)cccc45)CC3)cc2)c(C)c1
InChIInChI=1S/C29H27FN4O4/c1-17-16-20(29(37)38-2)8-11-22(17)27(35)31-21-9-6-18(7-10-21)19-12-14-34(15-13-19)28(36)26-23-4-3-5-24(30)25(23)32-33-26/h3-11,16,19H,12-15H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyDYBZVTFXZHNYHI-UHFFFAOYSA-N
XLogP5.07
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate with MolForge

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Related Compounds

N-[4-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]phenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 171685415
methyl 4-[4-[4-[(2-fluoro-5-methylbenzoyl)amino]phenyl]piperidine-1-carbonyl]-3-nitrobenzoate
CID 171683851
ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171678343
(7-fluoro-2H-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 110469439
methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate
CID 171681800
ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
CID 171681767
N-[4-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]phenyl]-3-fluoro-2-nitrobenzamide
CID 171684890
methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate
CID 171683316
(7-methyl-2H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157188128
4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 171685466
methyl 4-[2-[4-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]anilino]-2-oxoethoxy]benzoate
CID 171683477
methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate
CID 178075954

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate (CID 171684337) is methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate is COC(=O)c1ccc(C(=O)Nc2ccc(C3CCN(C(=O)c4[nH]nc5c(F)cccc45)CC3)cc2)c(C)c1.
What is the InChIKey of methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate?
The InChIKey is DYBZVTFXZHNYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-17-16-20(29(37)38-2)8-11-22(17)27(35)31-21-9-6-18(7-10-21)19-12-14-34(15-13-19)28(36)26-23-4-3-5-24(30)25(23)32-33-26/h3-11,16,19H,12-15H2,1-2H3,(H,31,35)(H,32,33).
What are the key properties of methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate?
methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate has a molecular weight of 514.56 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate is sourced from PubChem (CID 171684337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).