ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate

C29H27FN4O4 — CID 171681767

IUPACethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
SMILESCCOC(=O)c1cccc(C(=O)Nc2ccc(C3CCN(C(=O)c4cnc5[nH]ccc5c4)CC3)cc2)c1F
InChIInChI=1S/C29H27FN4O4/c1-2-38-29(37)24-5-3-4-23(25(24)30)27(35)33-22-8-6-18(7-9-22)19-11-14-34(15-12-19)28(36)21-16-20-10-13-31-26(20)32-17-21/h3-10,13,16-17,19H,2,11-12,14-15H2,1H3,(H,31,32)(H,33,35)
InChIKeyMBPYTISTYWVECH-UHFFFAOYSA-N
MW514.56 g/mol
LogP5.15
Rot. Bonds6

About ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate

ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate (PubChem CID 171681767) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
PubChem CID171681767
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC Nameethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
SMILESCCOC(=O)c1cccc(C(=O)Nc2ccc(C3CCN(C(=O)c4cnc5[nH]ccc5c4)CC3)cc2)c1F
InChIInChI=1S/C29H27FN4O4/c1-2-38-29(37)24-5-3-4-23(25(24)30)27(35)33-22-8-6-18(7-9-22)19-11-14-34(15-12-19)28(36)21-16-20-10-13-31-26(20)32-17-21/h3-10,13,16-17,19H,2,11-12,14-15H2,1H3,(H,31,32)(H,33,35)
InChIKeyMBPYTISTYWVECH-UHFFFAOYSA-N
XLogP5.15
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate with MolForge

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Related Compounds

ethyl 4-[4-[4-[(3-fluoro-2-nitrobenzoyl)amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171678343
4-chloro-N-[4-[1-(3,5-dimethoxy-4-methylbenzoyl)piperidin-4-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 171685466
ethyl 2-fluoro-3-[4-[4-[[2-(4-fluoroindol-1-yl)acetyl]amino]phenyl]piperidine-1-carbonyl]benzoate
CID 171681792
ethyl 4-[[4-[1-(quinazoline-6-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate
CID 171684166
N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]-1H-indole-7-carboxamide
CID 171681802
N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
CID 171681554
N-[4-[1-(3-ethoxy-2,4,5-trifluorobenzoyl)piperidin-4-yl]phenyl]imidazo[1,5-a]pyridine-8-carboxamide
CID 171683788
methyl 4-[[4-[1-(7-fluoro-2H-indazole-3-carbonyl)piperidin-4-yl]phenyl]carbamoyl]-3-methylbenzoate
CID 171684337
4-(cyclopropylmethoxy)-N-[4-[1-(5-fluoro-6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]benzamide
CID 171684282
methyl 4-[2-[4-[1-(6-fluoro-1H-indole-5-carbonyl)piperidin-4-yl]anilino]-2-oxoethoxy]benzoate
CID 171683316
methyl 6-[4-[4-([1,2,4]triazolo[1,5-a]pyridine-2-carbonylamino)phenyl]piperidine-1-carbonyl]naphthalene-2-carboxylate
CID 171681800
2,4-difluoro-3,5-dimethoxy-N-[4-[1-(quinoxaline-2-carbonyl)piperidin-4-yl]phenyl]benzamide
CID 171698533

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate?
The IUPAC name of ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate (CID 171681767) is ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate?
The canonical SMILES for ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate is CCOC(=O)c1cccc(C(=O)Nc2ccc(C3CCN(C(=O)c4cnc5[nH]ccc5c4)CC3)cc2)c1F.
What is the InChIKey of ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate?
The InChIKey is MBPYTISTYWVECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-2-38-29(37)24-5-3-4-23(25(24)30)27(35)33-22-8-6-18(7-9-22)19-11-14-34(15-12-19)28(36)21-16-20-10-13-31-26(20)32-17-21/h3-10,13,16-17,19H,2,11-12,14-15H2,1H3,(H,31,32)(H,33,35).
What are the key properties of ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate?
ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate has a molecular weight of 514.56 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-[[4-[1-(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)piperidin-4-yl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 171681767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).