1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide

C27H20F3N5O — CID 118090798

IUPAC1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1NC(=O)c1cccc2c(N)nccc12
InChIInChI=1S/C27H20F3N5O/c1-15-8-9-21-19(11-13-33-25(21)34-17-5-2-4-16(14-17)27(28,29)30)23(15)35-26(36)22-7-3-6-20-18(22)10-12-32-24(20)31/h2-14H,1H3,(H2,31,32)(H,33,34)(H,35,36)
InChIKeyWHQSMFHBQXZDSS-UHFFFAOYSA-N
MW487.49 g/mol
LogP6.69
Rot. Bonds4

About 1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide

1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide (PubChem CID 118090798) has the molecular formula C27H20F3N5O and a molecular weight of 487.49 g/mol. Its IUPAC name is 1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide.

Molecular Properties

Compound Name1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide
PubChem CID118090798
Molecular FormulaC27H20F3N5O
Molecular Weight487.49 g/mol
Exact Mass487.16
IUPAC Name1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1NC(=O)c1cccc2c(N)nccc12
InChIInChI=1S/C27H20F3N5O/c1-15-8-9-21-19(11-13-33-25(21)34-17-5-2-4-16(14-17)27(28,29)30)23(15)35-26(36)22-7-3-6-20-18(22)10-12-32-24(20)31/h2-14H,1H3,(H2,31,32)(H,33,34)(H,35,36)
InChIKeyWHQSMFHBQXZDSS-UHFFFAOYSA-N
XLogP6.69
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.49
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-5-nitro-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 67339476
4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272135
4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621896
1-amino-N-[5-[[3-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-methylphenyl]isoquinoline-5-carboxamide
CID 118090793
N-(2-methoxyphenyl)-1-[3-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
CID 53316547
6-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 141366646
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 1263788
5-amino-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 61358785
2-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 141350962
N-(2,6-dimethylphenyl)-2-(3-methylanilino)pyridine-3-carboxamide
CID 23633002
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
N-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 126739275

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide?
The IUPAC name of 1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide (CID 118090798) is 1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide.
What is the SMILES notation for 1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide?
The canonical SMILES for 1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide is Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1NC(=O)c1cccc2c(N)nccc12.
What is the InChIKey of 1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide?
The InChIKey is WHQSMFHBQXZDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O/c1-15-8-9-21-19(11-13-33-25(21)34-17-5-2-4-16(14-17)27(28,29)30)23(15)35-26(36)22-7-3-6-20-18(22)10-12-32-24(20)31/h2-14H,1H3,(H2,31,32)(H,33,34)(H,35,36).
What are the key properties of 1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide?
1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide has a molecular weight of 487.49 g/mol, XLogP of 6.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide is sourced from PubChem (CID 118090798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).