5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide

C29H25F2N5O2 — CID 1054478

IUPAC5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCc2cccnc2)c1)Nc1ccc(F)cc1F
InChIInChI=1S/C29H25F2N5O2/c30-22-7-9-26(25(31)14-22)35-29(38)34-23-8-10-27(36-13-11-20-5-1-2-6-21(20)18-36)24(15-23)28(37)33-17-19-4-3-12-32-16-19/h1-10,12,14-16H,11,13,17-18H2,(H,33,37)(H2,34,35,38)
InChIKeyASMUUUNJFSOBDB-UHFFFAOYSA-N
MW513.55 g/mol
LogP5.50
Rot. Bonds6

About 5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide

5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 1054478) has the molecular formula C29H25F2N5O2 and a molecular weight of 513.55 g/mol. Its IUPAC name is 5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID1054478
Molecular FormulaC29H25F2N5O2
Molecular Weight513.55 g/mol
Exact Mass513.20
IUPAC Name5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCc2cccnc2)c1)Nc1ccc(F)cc1F
InChIInChI=1S/C29H25F2N5O2/c30-22-7-9-26(25(31)14-22)35-29(38)34-23-8-10-27(36-13-11-20-5-1-2-6-21(20)18-36)24(15-23)28(37)33-17-19-4-3-12-32-16-19/h1-10,12,14-16H,11,13,17-18H2,(H,33,37)(H2,34,35,38)
InChIKeyASMUUUNJFSOBDB-UHFFFAOYSA-N
XLogP5.50
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 4676984
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(4-methylbenzoyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 42762515
5-(cyclopentanecarbonylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 42762524
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(pentanoylamino)-N-(pyridin-3-ylmethyl)benzamide
CID 42762511
N-cyclopropyl-5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 42661945
N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-yl-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 1065660
5-[(2-chloro-4-nitrobenzoyl)amino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 42762519
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756386
5-[(2-fluorobenzoyl)amino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1055044
2-(4-benzylpiperidin-1-yl)-5-[(4-ethylphenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 42663025
N-butan-2-yl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-[(2-fluorophenyl)carbamoylamino]benzamide
CID 4693590
5-[(2,3-dimethylphenyl)carbamoylamino]-2-piperidin-1-yl-N-(pyridin-3-ylmethyl)benzamide
CID 1065226

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide (CID 1054478) is 5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCc2cccnc2)c1)Nc1ccc(F)cc1F.
What is the InChIKey of 5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is ASMUUUNJFSOBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N5O2/c30-22-7-9-26(25(31)14-22)35-29(38)34-23-8-10-27(36-13-11-20-5-1-2-6-21(20)18-36)24(15-23)28(37)33-17-19-4-3-12-32-16-19/h1-10,12,14-16H,11,13,17-18H2,(H,33,37)(H2,34,35,38).
What are the key properties of 5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide?
5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 513.55 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-difluorophenyl)carbamoylamino]-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 1054478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).