4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

C29H28F2N4O — CID 170176521

IUPAC4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
SMILESCN1Cc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc3c2C(CCC3(F)F)C1
InChIInChI=1S/C29H28F2N4O/c1-34(2)28(36)18-6-4-17(5-7-18)24-14-33-27-23(24)11-21(13-32-27)20-10-22-16-35(3)15-19-8-9-29(30,31)25(12-20)26(19)22/h4-7,10-14,19H,8-9,15-16H2,1-3H3,(H,32,33)
InChIKeyKESDYDITNXJJHB-UHFFFAOYSA-N
MW486.57 g/mol
LogP6.01
Rot. Bonds3

About 4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide

4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (PubChem CID 170176521) has the molecular formula C29H28F2N4O and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
PubChem CID170176521
Molecular FormulaC29H28F2N4O
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
SMILESCN1Cc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc3c2C(CCC3(F)F)C1
InChIInChI=1S/C29H28F2N4O/c1-34(2)28(36)18-6-4-17(5-7-18)24-14-33-27-23(24)11-21(13-32-27)20-10-22-16-35(3)15-19-8-9-29(30,31)25(12-20)26(19)22/h4-7,10-14,19H,8-9,15-16H2,1-3H3,(H,32,33)
InChIKeyKESDYDITNXJJHB-UHFFFAOYSA-N
XLogP6.01
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide with MolForge

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Related Compounds

4-[5-(7-methoxy-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 170176501
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 170176552
4-[5-(6-methoxy-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 170176531
4-[5-(2,7-dimethyl-1,3-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 151750137
4-[5-[2-(2-methoxyethyl)-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 170176504
[3-(dimethylamino)azetidin-1-yl]-[4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 170176545
N,N-dimethyl-4-[5-[2-(1-methylpiperidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 156778026
N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide
CID 170176677
4-[5-(3,10-dimethyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-8-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 155777579
N,N-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274386
N,N-dimethyl-6-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 164577833
4-[5-[3-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide
CID 146274808

Frequently Asked Questions

What is the IUPAC name of 4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide (CID 170176521) is 4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is CN1Cc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)cc3c2C(CCC3(F)F)C1.
What is the InChIKey of 4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
The InChIKey is KESDYDITNXJJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O/c1-34(2)28(36)18-6-4-17(5-7-18)24-14-33-27-23(24)11-21(13-32-27)20-10-22-16-35(3)15-19-8-9-29(30,31)25(12-20)26(19)22/h4-7,10-14,19H,8-9,15-16H2,1-3H3,(H,32,33).
What are the key properties of 4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide?
4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide has a molecular weight of 486.57 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 170176521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).