[5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H17ClFN3O — CID 109192017

IUPAC[5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(Nc2ccc(F)c(Cl)c2)cn1)N1CCc2ccccc2C1
InChIInChI=1S/C21H17ClFN3O/c22-18-11-16(5-7-19(18)23)25-17-6-8-20(24-12-17)21(27)26-10-9-14-3-1-2-4-15(14)13-26/h1-8,11-12,25H,9-10,13H2
InChIKeySMYCPEACTAKTTO-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.82
Rot. Bonds3

About [5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109192017) has the molecular formula C21H17ClFN3O and a molecular weight of 381.84 g/mol. Its IUPAC name is [5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109192017
Molecular FormulaC21H17ClFN3O
Molecular Weight381.84 g/mol
Exact Mass381.10
IUPAC Name[5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(Nc2ccc(F)c(Cl)c2)cn1)N1CCc2ccccc2C1
InChIInChI=1S/C21H17ClFN3O/c22-18-11-16(5-7-19(18)23)25-17-6-8-20(24-12-17)21(27)26-10-9-14-3-1-2-4-15(14)13-26/h1-8,11-12,25H,9-10,13H2
InChIKeySMYCPEACTAKTTO-UHFFFAOYSA-N
XLogP4.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[5-(ethylamino)-2-pyridinyl]methanone
CID 104639927
[6-(3,4-difluoroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350839
[6-(4-chloroanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350790
[5-(cycloheptylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109191980
[5-(3,4-dichloroanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181948
[2-(4-chloroanilino)pyrimidin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109259676
5-anilino-N-(3-chloro-4-fluorophenyl)pyridine-2-carboxamide
CID 109197085
(5-amino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 81319420
(4-anilino-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109213775
4-[5-(3,4-dichloroanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109187042
5-(3-chloro-4-fluoroanilino)-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109191800
[2-(3-chloro-4-methylanilino)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109172358

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109192017) is [5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc(Nc2ccc(F)c(Cl)c2)cn1)N1CCc2ccccc2C1.
What is the InChIKey of [5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is SMYCPEACTAKTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O/c22-18-11-16(5-7-19(18)23)25-17-6-8-20(24-12-17)21(27)26-10-9-14-3-1-2-4-15(14)13-26/h1-8,11-12,25H,9-10,13H2.
What are the key properties of [5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 381.84 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4-fluoroanilino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109192017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).