N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide

C22H25F2N5O2 — CID 156810943

IUPACN-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
SMILESNCCNC(=O)c1cccc(-n2ccc3cc(CCC(F)(F)CCNC=O)cnc32)c1
InChIInChI=1S/C22H25F2N5O2/c23-22(24,7-9-26-15-30)6-4-16-12-17-5-11-29(20(17)28-14-16)19-3-1-2-18(13-19)21(31)27-10-8-25/h1-3,5,11-15H,4,6-10,25H2,(H,26,30)(H,27,31)
InChIKeyHBAROYFSRUDURW-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.42
Rot. Bonds11

About N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide

N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide (PubChem CID 156810943) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
PubChem CID156810943
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC NameN-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide
SMILESNCCNC(=O)c1cccc(-n2ccc3cc(CCC(F)(F)CCNC=O)cnc32)c1
InChIInChI=1S/C22H25F2N5O2/c23-22(24,7-9-26-15-30)6-4-16-12-17-5-11-29(20(17)28-14-16)19-3-1-2-18(13-19)21(31)27-10-8-25/h1-3,5,11-15H,4,6-10,25H2,(H,26,30)(H,27,31)
InChIKeyHBAROYFSRUDURW-UHFFFAOYSA-N
XLogP2.42
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]-N-[2-(methanesulfonamido)ethyl]cyclohexa-1,3-diene-1-carboxamide
CID 176715801
N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde
CID 176677777
N-tert-butyl-5-[5-[3,3-difluoro-5-(methylamino)pentyl]pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carboxamide
CID 156811455
N-[5-[1-(5-amino-3-pyridinyl)pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide
CID 176661498
N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
CID 11465388
1-N,3-N-bis(2-aminoethyl)benzene-1,3-dicarboxamide
CID 54754655
3-(2-methylsulfanylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 47045716
[1-(2-fluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]methanamine
CID 174276964
3-(aminomethyl)-N-(3-formamidopropyl)benzamide
CID 82547191
N-(2-aminoethyl)-3-fluorobenzamide;hydrochloride
CID 175851405
N-(2-aminoethyl)-3-(trifluoromethyl)benzamide;propan-1-amine
CID 142510750
3-N-(2-aminoethyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 119382339

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide?
The IUPAC name of N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide (CID 156810943) is N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide is NCCNC(=O)c1cccc(-n2ccc3cc(CCC(F)(F)CCNC=O)cnc32)c1.
What is the InChIKey of N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide?
The InChIKey is HBAROYFSRUDURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c23-22(24,7-9-26-15-30)6-4-16-12-17-5-11-29(20(17)28-14-16)19-3-1-2-18(13-19)21(31)27-10-8-25/h1-3,5,11-15H,4,6-10,25H2,(H,26,30)(H,27,31).
What are the key properties of N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide?
N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide has a molecular weight of 429.47 g/mol, XLogP of 2.42, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[5-(3,3-difluoro-5-formamidopentyl)pyrrolo[2,3-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 156810943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).