7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C26H18F5N5 — CID 134189373

IUPAC7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(Cc4cc(C(F)(F)F)ccc4F)ncc3c1F)cn2C1CC1
InChIInChI=1S/C26H18F5N5/c27-21-6-2-15(26(29,30)31)7-14(21)9-16-8-13-1-5-18(23(28)19(13)10-33-16)20-11-36(17-3-4-17)25-22(20)24(32)34-12-35-25/h1-2,5-8,10-12,17H,3-4,9H2,(H2,32,34,35)
InChIKeyRMFJACCWRBEQPY-UHFFFAOYSA-N
MW495.46 g/mol
LogP6.45
Rot. Bonds4

About 7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134189373) has the molecular formula C26H18F5N5 and a molecular weight of 495.46 g/mol. Its IUPAC name is 7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134189373
Molecular FormulaC26H18F5N5
Molecular Weight495.46 g/mol
Exact Mass495.15
IUPAC Name7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(Cc4cc(C(F)(F)F)ccc4F)ncc3c1F)cn2C1CC1
InChIInChI=1S/C26H18F5N5/c27-21-6-2-15(26(29,30)31)7-14(21)9-16-8-13-1-5-18(23(28)19(13)10-33-16)20-11-36(17-3-4-17)25-22(20)24(32)34-12-35-25/h1-2,5-8,10-12,17H,3-4,9H2,(H2,32,34,35)
InChIKeyRMFJACCWRBEQPY-UHFFFAOYSA-N
XLogP6.45
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 46202416
CID 46202416
CID 4259181
CID 4259181
CID 16214904
CID 16214904
CID 46206292
CID 46206292
CID 85934126
CID 85934126
CID 10162057
CID 10162057
CID 21783605
CID 21783605
CID 23727894
CID 23727894
CID 24744104
CID 24744104
CID 24744105
CID 24744105
CID 24744106
CID 24744106
CID 24744108
CID 24744108

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 134189373) is 7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3cc(Cc4cc(C(F)(F)F)ccc4F)ncc3c1F)cn2C1CC1.
What is the InChIKey of 7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RMFJACCWRBEQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F5N5/c27-21-6-2-15(26(29,30)31)7-14(21)9-16-8-13-1-5-18(23(28)19(13)10-33-16)20-11-36(17-3-4-17)25-22(20)24(32)34-12-35-25/h1-2,5-8,10-12,17H,3-4,9H2,(H2,32,34,35).
What are the key properties of 7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 495.46 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134189373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).