N-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide

C21H17F4N3O2 — CID 140636847

IUPACN-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1cc(C(O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3CC3)nc(F)c2c1
InChIInChI=1S/C21H17F4N3O2/c1-10-6-16(18(29)21(23,24)25)26-9-15(10)12-4-5-13-8-17(27-19(22)14(13)7-12)28-20(30)11-2-3-11/h4-9,11,18,29H,2-3H2,1H3,(H,27,28,30)
InChIKeyKKVIMHGHQPBKMZ-UHFFFAOYSA-N
MW419.38 g/mol
LogP4.69
Rot. Bonds4

About N-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 140636847) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is N-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID140636847
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC NameN-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1cc(C(O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3CC3)nc(F)c2c1
InChIInChI=1S/C21H17F4N3O2/c1-10-6-16(18(29)21(23,24)25)26-9-15(10)12-4-5-13-8-17(27-19(22)14(13)7-12)28-20(30)11-2-3-11/h4-9,11,18,29H,2-3H2,1H3,(H,27,28,30)
InChIKeyKKVIMHGHQPBKMZ-UHFFFAOYSA-N
XLogP4.69
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 ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[1-methyl-3-[4-methyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]cyclopropanecarboxamide
CID 166123608
(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-formyl-4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 86674946
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-(4-fluoro-5-hydroxy-2-methylphenyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 67974850
N-[7-[6-(3-hydroxypropyl)-4-methyl-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 67974995
N-[7-[4-methyl-6-(2-nitrosopropan-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 88587536
N-[7-[6-[(1S)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-2,6-naphthyridin-3-yl]cyclopropanecarboxamide
CID 171555163
2-methyl-N-[7-[4-methyl-6-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-3-pyridinyl]-2,6-naphthyridin-3-yl]propanamide
CID 71115158
methyl 4-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-5-methylbenzoate
CID 67974657
N-[3-[6-(2,2-difluoro-1-hydroxypropyl)-4-methyl-3-pyridinyl]-2-hydroxy-1-methyl-2H-1,6-naphthyridin-7-yl]cyclopropanecarboxamide
CID 167188939
N-[7-(2-amino-4-methylpyrimidin-5-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115252

Frequently Asked Questions

What is the IUPAC name of N-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 140636847) is N-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide is Cc1cc(C(O)C(F)(F)F)ncc1-c1ccc2cc(NC(=O)C3CC3)nc(F)c2c1.
What is the InChIKey of N-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is KKVIMHGHQPBKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-10-6-16(18(29)21(23,24)25)26-9-15(10)12-4-5-13-8-17(27-19(22)14(13)7-12)28-20(30)11-2-3-11/h4-9,11,18,29H,2-3H2,1H3,(H,27,28,30).
What are the key properties of N-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 419.38 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-fluoro-7-[4-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 140636847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).