5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C29H28ClFN4O3 — CID 59753637

IUPAC5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(OCc2ccccc2)CC1)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C29H28ClFN4O3/c30-27-16-21-15-24(33-26(21)17-32-27)28(36)34-25(14-19-6-8-22(31)9-7-19)29(37)35-12-10-23(11-13-35)38-18-20-4-2-1-3-5-20/h1-9,15-17,23,25,33H,10-14,18H2,(H,34,36)
InChIKeyMXNIVTYXAHUVRT-UHFFFAOYSA-N
MW535.02 g/mol
LogP4.90
Rot. Bonds8

About 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 59753637) has the molecular formula C29H28ClFN4O3 and a molecular weight of 535.02 g/mol. Its IUPAC name is 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID59753637
Molecular FormulaC29H28ClFN4O3
Molecular Weight535.02 g/mol
Exact Mass534.18
IUPAC Name5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESO=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(OCc2ccccc2)CC1)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C29H28ClFN4O3/c30-27-16-21-15-24(33-26(21)17-32-27)28(36)34-25(14-19-6-8-22(31)9-7-19)29(37)35-12-10-23(11-13-35)38-18-20-4-2-1-3-5-20/h1-9,15-17,23,25,33H,10-14,18H2,(H,34,36)
InChIKeyMXNIVTYXAHUVRT-UHFFFAOYSA-N
XLogP4.90
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.02
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Psn357
CID 56603686
1-[1-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 44279260
US10167280, Example 13
CID 121245924
3-[3-[4-(1H-pyrrolo[2,3-c]pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one
CID 177381168
6-{4-[6-(4-Chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]piperazine-1-carbonyl}-1H-indole
CID 87053639
N-benzyloxy-1-[(4-fluorophenyl)methyl]-3-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,3-c]pyridine-5-carboxamide
CID 11525983
1-[6-(4-Chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]-4-(1H-pyrrole-2-carbonyl)piperazine
CID 87053616
2-{4-[6-(4-Chlorophenyl)-4H,6H,7H-[1,2,3]triazolo[4,3-C][1,4]oxazine-3-carbonyl]piperazine-1-carbonyl}-1H-indole
CID 87053619
2-[[2-[2-(4-Chlorophenyl)indolizin-3-yl]-2-oxoacetyl]amino]ethyl 4-fluorobenzoate
CID 2348886
3-[[2-Oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate
CID 2358902
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CID 10311192
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CID 10322808

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 59753637) is 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is O=C(NC(Cc1ccc(F)cc1)C(=O)N1CCC(OCc2ccccc2)CC1)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is MXNIVTYXAHUVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O3/c30-27-16-21-15-24(33-26(21)17-32-27)28(36)34-25(14-19-6-8-22(31)9-7-19)29(37)35-12-10-23(11-13-35)38-18-20-4-2-1-3-5-20/h1-9,15-17,23,25,33H,10-14,18H2,(H,34,36).
What are the key properties of 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 535.02 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(4-fluorophenyl)-1-oxo-1-(4-phenylmethoxypiperidin-1-yl)propan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 59753637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).