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

C23H22ClFN4O4 — CID 59753633

IUPAC1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCCCC1C(=O)O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C23H22ClFN4O4/c24-20-11-14-10-16(27-18(14)12-26-20)21(30)28-17(9-13-4-6-15(25)7-5-13)22(31)29-8-2-1-3-19(29)23(32)33/h4-7,10-12,17,19,27H,1-3,8-9H2,(H,28,30)(H,32,33)/t17-,19?/m0/s1
InChIKeySNYHXFGLUYXKJJ-KKFHFHRHSA-N
MW472.90 g/mol
LogP3.16
Rot. Bonds6

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

1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid (PubChem CID 59753633) has the molecular formula C23H22ClFN4O4 and a molecular weight of 472.90 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
PubChem CID59753633
Molecular FormulaC23H22ClFN4O4
Molecular Weight472.90 g/mol
Exact Mass472.13
IUPAC Name1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCCCC1C(=O)O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C23H22ClFN4O4/c24-20-11-14-10-16(27-18(14)12-26-20)21(30)28-17(9-13-4-6-15(25)7-5-13)22(31)29-8-2-1-3-19(29)23(32)33/h4-7,10-12,17,19,27H,1-3,8-9H2,(H,28,30)(H,32,33)/t17-,19?/m0/s1
InChIKeySNYHXFGLUYXKJJ-KKFHFHRHSA-N
XLogP3.16
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.90
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid (CID 59753633) is 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid is O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCCCC1C(=O)O)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid?
The InChIKey is SNYHXFGLUYXKJJ-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H22ClFN4O4/c24-20-11-14-10-16(27-18(14)12-26-20)21(30)28-17(9-13-4-6-15(25)7-5-13)22(31)29-8-2-1-3-19(29)23(32)33/h4-7,10-12,17,19,27H,1-3,8-9H2,(H,28,30)(H,32,33)/t17-,19?/m0/s1.
What are the key properties of 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid?
1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid has a molecular weight of 472.90 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 59753633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).