formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide

C28H28N6O3 — CID 160530211

IUPACformic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cc(-c2ccnc3[nH]ccc23)cc2c1C=NC2)c1cccc(CN2CCCCC2)n1.O=CO
InChIInChI=1S/C27H26N6O.CH2O2/c34-27(24-6-4-5-20(31-24)17-33-11-2-1-3-12-33)32-25-14-18(13-19-15-28-16-23(19)25)21-7-9-29-26-22(21)8-10-30-26;2-1-3/h4-10,13-14,16H,1-3,11-12,15,17H2,(H,29,30)(H,32,34);1H,(H,2,3)
InChIKeyQVLBNSDHBJKVLF-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.50
Rot. Bonds5

About formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide

formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide (PubChem CID 160530211) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Nameformic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide
PubChem CID160530211
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Nameformic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cc(-c2ccnc3[nH]ccc23)cc2c1C=NC2)c1cccc(CN2CCCCC2)n1.O=CO
InChIInChI=1S/C27H26N6O.CH2O2/c34-27(24-6-4-5-20(31-24)17-33-11-2-1-3-12-33)32-25-14-18(13-19-15-28-16-23(19)25)21-7-9-29-26-22(21)8-10-30-26;2-1-3/h4-10,13-14,16H,1-3,11-12,15,17H2,(H,29,30)(H,32,34);1H,(H,2,3)
InChIKeyQVLBNSDHBJKVLF-UHFFFAOYSA-N
XLogP4.50
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

formic acid;6-(morpholin-4-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide
CID 160856865
6-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide
CID 44540595
6-methyl-N-[1-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)indazol-4-yl]pyridine-2-carboxamide
CID 44540496
6-[(4,4-dimethylpiperidin-1-yl)methyl]-N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]pyridine-2-carboxamide
CID 44540140
N-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyridine-2-carboxamide
CID 44540137
6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
CID 106903922
N-[6-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-1H-indazol-4-yl]-6-(piperidin-1-ylmethyl)pyridine-2-carboxamide
CID 44540955
6-(pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid;dihydrochloride
CID 56773487
6-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-indazol-4-yl]pyridine-2-carboxamide;formic acid
CID 159698795
6-(piperidin-1-ylmethyl)pyridine-2-carboxamide
CID 66911251
4-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 24857728
4-chloro-1-ethyl-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-indazol-4-yl]pyrazole-5-carboxamide
CID 67318982

Frequently Asked Questions

What is the IUPAC name of formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide?
The IUPAC name of formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide (CID 160530211) is formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide?
The canonical SMILES for formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide is O=C(Nc1cc(-c2ccnc3[nH]ccc23)cc2c1C=NC2)c1cccc(CN2CCCCC2)n1.O=CO.
What is the InChIKey of formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide?
The InChIKey is QVLBNSDHBJKVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O.CH2O2/c34-27(24-6-4-5-20(31-24)17-33-11-2-1-3-12-33)32-25-14-18(13-19-15-28-16-23(19)25)21-7-9-29-26-22(21)8-10-30-26;2-1-3/h4-10,13-14,16H,1-3,11-12,15,17H2,(H,29,30)(H,32,34);1H,(H,2,3).
What are the key properties of formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide?
formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-(piperidin-1-ylmethyl)-N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-isoindol-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 160530211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).