2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

C21H17F4N3O2 — CID 118912563

IUPAC2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ccnc([C@@H](O)C(F)(F)F)c1-c1ccc2cc(NC(=O)C3CC3F)ncc2c1
InChIInChI=1S/C21H17F4N3O2/c1-10-4-5-26-18(19(29)21(23,24)25)17(10)12-3-2-11-7-16(27-9-13(11)6-12)28-20(30)14-8-15(14)22/h2-7,9,14-15,19,29H,8H2,1H3,(H,27,28,30)/t14?,15?,19-/m1/s1
InChIKeyXONWSRGXWACTJV-JFIBYHEFSA-N
MW419.38 g/mol
LogP4.50
Rot. Bonds4

About 2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide

2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 118912563) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID118912563
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ccnc([C@@H](O)C(F)(F)F)c1-c1ccc2cc(NC(=O)C3CC3F)ncc2c1
InChIInChI=1S/C21H17F4N3O2/c1-10-4-5-26-18(19(29)21(23,24)25)17(10)12-3-2-11-7-16(27-9-13(11)6-12)28-20(30)14-8-15(14)22/h2-7,9,14-15,19,29H,8H2,1H3,(H,27,28,30)/t14?,15?,19-/m1/s1
InChIKeyXONWSRGXWACTJV-JFIBYHEFSA-N
XLogP4.50
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide 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

cis-(1R,2R)-2-fluoro-N-[7-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71115022
(2S)-2-fluoro-N-[7-[4-methyl-6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2,6-naphthyridin-3-yl]cyclopropane-1-carboxamide
CID 71128099
N-[7-[6-(2-aminopropan-2-yl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 123980891
cis-(1S,2S)-2-fluoro-N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
CID 166123711
N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140602730
cis-(1S,2S)-N-[7-(6-chloro-5-fluoro-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 86674978
N-(7-chloro-2,6-naphthyridin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 123638176
2-methyl-N-[7-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 123303699
cis-(1S,2S)-2-fluoro-N-[7-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71128114
2-fluoro-N-[7-[4-methyl-6-(3-methyl-3-prop-1-en-2-ylhex-4-en-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 123415691
(1R)-N-[7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 71134963
trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921224

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 118912563) is 2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is Cc1ccnc([C@@H](O)C(F)(F)F)c1-c1ccc2cc(NC(=O)C3CC3F)ncc2c1.
What is the InChIKey of 2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is XONWSRGXWACTJV-JFIBYHEFSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-10-4-5-26-18(19(29)21(23,24)25)17(10)12-3-2-11-7-16(27-9-13(11)6-12)28-20(30)14-8-15(14)22/h2-7,9,14-15,19,29H,8H2,1H3,(H,27,28,30)/t14?,15?,19-/m1/s1.
What are the key properties of 2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide?
2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[7-[4-methyl-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 118912563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).