5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C19H25BrN4O2 — CID 142971336

IUPAC5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2cc(Br)ncc2[nH]1
InChIInChI=1S/C19H25BrN4O2/c1-24(2)19(26)15(8-12-6-4-3-5-7-12)23-18(25)14-9-13-10-17(20)21-11-16(13)22-14/h9-12,15,22H,3-8H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyPFJQGVGQTHZAAR-HNNXBMFYSA-N
MW421.34 g/mol
LogP3.48
Rot. Bonds5

About 5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 142971336) has the molecular formula C19H25BrN4O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID142971336
Molecular FormulaC19H25BrN4O2
Molecular Weight421.34 g/mol
Exact Mass420.12
IUPAC Name5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2cc(Br)ncc2[nH]1
InChIInChI=1S/C19H25BrN4O2/c1-24(2)19(26)15(8-12-6-4-3-5-7-12)23-18(25)14-9-13-10-17(20)21-11-16(13)22-14/h9-12,15,22H,3-8H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyPFJQGVGQTHZAAR-HNNXBMFYSA-N
XLogP3.48
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 142971336) is 5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2cc(Br)ncc2[nH]1.
What is the InChIKey of 5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is PFJQGVGQTHZAAR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25BrN4O2/c1-24(2)19(26)15(8-12-6-4-3-5-7-12)23-18(25)14-9-13-10-17(20)21-11-16(13)22-14/h9-12,15,22H,3-8H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 421.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 142971336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).