ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate

C25H26ClFN4O4 — CID 59753587

IUPACethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1
InChIInChI=1S/C25H26ClFN4O4/c1-2-35-25(34)16-4-3-9-31(14-16)24(33)20(10-15-5-7-18(27)8-6-15)30-23(32)19-11-17-12-22(26)28-13-21(17)29-19/h5-8,11-13,16,20,29H,2-4,9-10,14H2,1H3,(H,30,32)/t16?,20-/m0/s1
InChIKeyTYEWHJPGQMCUGE-FZCLLLDFSA-N
MW500.96 g/mol
LogP3.50
Rot. Bonds7

About ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate

ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate (PubChem CID 59753587) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate
PubChem CID59753587
Molecular FormulaC25H26ClFN4O4
Molecular Weight500.96 g/mol
Exact Mass500.16
IUPAC Nameethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1
InChIInChI=1S/C25H26ClFN4O4/c1-2-35-25(34)16-4-3-9-31(14-16)24(33)20(10-15-5-7-18(27)8-6-15)30-23(32)19-11-17-12-22(26)28-13-21(17)29-19/h5-8,11-13,16,20,29H,2-4,9-10,14H2,1H3,(H,30,32)/t16?,20-/m0/s1
InChIKeyTYEWHJPGQMCUGE-FZCLLLDFSA-N
XLogP3.50
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate (CID 59753587) is ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(Cl)ncc3[nH]2)C1.
What is the InChIKey of ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate?
The InChIKey is TYEWHJPGQMCUGE-FZCLLLDFSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-2-35-25(34)16-4-3-9-31(14-16)24(33)20(10-15-5-7-18(27)8-6-15)30-23(32)19-11-17-12-22(26)28-13-21(17)29-19/h5-8,11-13,16,20,29H,2-4,9-10,14H2,1H3,(H,30,32)/t16?,20-/m0/s1.
What are the key properties of ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate?
ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate has a molecular weight of 500.96 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 59753587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).