3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde

C22H24F2N6O2 — CID 176677912

IUPAC3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde
SMILESC=O.CNCCC(F)(F)CCc1cnc2c(ccn2-c2cncc(-c3noc(C)n3)c2)c1
InChIInChI=1S/C21H22F2N6O.CH2O/c1-14-27-19(28-30-14)17-10-18(13-25-12-17)29-8-4-16-9-15(11-26-20(16)29)3-5-21(22,23)6-7-24-2;1-2/h4,8-13,24H,3,5-7H2,1-2H3;1H2
InChIKeyLYGBAAXZDSRZKH-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.77
Rot. Bonds8

About 3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde

3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde (PubChem CID 176677912) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde.

Molecular Properties

Compound Name3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde
PubChem CID176677912
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde
SMILESC=O.CNCCC(F)(F)CCc1cnc2c(ccn2-c2cncc(-c3noc(C)n3)c2)c1
InChIInChI=1S/C21H22F2N6O.CH2O/c1-14-27-19(28-30-14)17-10-18(13-25-12-17)29-8-4-16-9-15(11-26-20(16)29)3-5-21(22,23)6-7-24-2;1-2/h4,8-13,24H,3,5-7H2,1-2H3;1H2
InChIKeyLYGBAAXZDSRZKH-UHFFFAOYSA-N
XLogP3.77
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[1-(5-amino-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide
CID 176661498
N-ethyl-4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide;4-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-N-(2-hydroxyethyl)benzamide;(4-fluoro-4-methylpiperidin-1-yl)-[1-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]methanone;(4-fluoro-4-methylpiperidin-1-yl)-(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)methanone;methane;[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-piperidin-1-ylmethanone
CID 167597879
1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 167016068
5-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1H-imidazol-2-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-N-methyl-1,2,4-oxadiazol-5-amine;3-[5-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,2,4-oxadiazol-5-amine;6-[5-[1-(4,4-difluoropiperidin-1-yl)ethenyl]pyrrolo[2,3-b]pyridin-1-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 167602621
4-[5-[2,4-dimethyl-5-(methylamino)pentyl]pyrrolo[2,3-b]pyridin-1-yl]benzamide
CID 156811410
N-[2-[2-(2-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide
CID 71289119
4-[5-[2-(methylamino)ethyl]-1,2,4-oxadiazol-3-yl]-2-(trifluoromethyl)phenol
CID 136967992
2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethanamine;N-[2-[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]ethyl]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxamide;5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-3-carboxylic acid
CID 159139917
3-(3-fluoro-4-methylphenyl)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-1,2,4-oxadiazole
CID 51333661
N-methyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 47119130
3-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-1,2,4-oxadiazole
CID 163238615
tert-butyl 3-methyl-2-[2-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]ethyl]imidazo[4,5-b]pyridine-6-carboxylate
CID 170959403

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde?
The IUPAC name of 3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde (CID 176677912) is 3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde.
What is the SMILES notation for 3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde?
The canonical SMILES for 3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde is C=O.CNCCC(F)(F)CCc1cnc2c(ccn2-c2cncc(-c3noc(C)n3)c2)c1.
What is the InChIKey of 3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde?
The InChIKey is LYGBAAXZDSRZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O.CH2O/c1-14-27-19(28-30-14)17-10-18(13-25-12-17)29-8-4-16-9-15(11-26-20(16)29)3-5-21(22,23)6-7-24-2;1-2/h4,8-13,24H,3,5-7H2,1-2H3;1H2.
What are the key properties of 3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde?
3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde has a molecular weight of 442.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-methyl-5-[1-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentan-1-amine;formaldehyde is sourced from PubChem (CID 176677912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).