4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

C23H17ClFN7O — CID 170551376

IUPAC4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1ccc2c(N)ncnn12
InChIInChI=1S/C23H17ClFN7O/c1-12-5-6-14-13(9-10-27-22(14)30-16-4-2-3-15(24)19(16)25)20(12)31-23(33)18-8-7-17-21(26)28-11-29-32(17)18/h2-11H,1H3,(H,27,30)(H,31,33)(H2,26,28,29)
InChIKeyHDOIIDTZWAQSDJ-UHFFFAOYSA-N
MW461.89 g/mol
LogP4.96
Rot. Bonds4

About 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 170551376) has the molecular formula C23H17ClFN7O and a molecular weight of 461.89 g/mol. Its IUPAC name is 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID170551376
Molecular FormulaC23H17ClFN7O
Molecular Weight461.89 g/mol
Exact Mass461.12
IUPAC Name4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1ccc2c(N)ncnn12
InChIInChI=1S/C23H17ClFN7O/c1-12-5-6-14-13(9-10-27-22(14)30-16-4-2-3-15(24)19(16)25)20(12)31-23(33)18-8-7-17-21(26)28-11-29-32(17)18/h2-11H,1H3,(H,27,30)(H,31,33)(H2,26,28,29)
InChIKeyHDOIIDTZWAQSDJ-UHFFFAOYSA-N
XLogP4.96
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.89
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide with MolForge

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Related Compounds

4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide
CID 167052634
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide
CID 169281132
4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272135
1-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-5-fluoro-2H-quinazolin-4-amine
CID 175736816
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide
CID 163272238
N-[4-amino-1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 176628767
N-(3-chloro-2-fluorophenyl)-6-fluoro-5-nitroisoquinolin-1-amine
CID 163272123
1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide
CID 118090798
4-amino-N-[1-[(2-chlorophenyl)-hydroxymethyl]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272318
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 168854279
2-(2-chloroanilino)-N-(2,6-dimethylphenyl)pyridine-3-carboxamide
CID 23633001
4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621896

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 170551376) is 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1ccc2c(N)ncnn12.
What is the InChIKey of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is HDOIIDTZWAQSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN7O/c1-12-5-6-14-13(9-10-27-22(14)30-16-4-2-3-15(24)19(16)25)20(12)31-23(33)18-8-7-17-21(26)28-11-29-32(17)18/h2-11H,1H3,(H,27,30)(H,31,33)(H2,26,28,29).
What are the key properties of 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 461.89 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 170551376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).