N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide

C22H18FN5O2 — CID 142447902

IUPACN-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1cc(-c2ncco2)ncc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F
InChIInChI=1S/C22H18FN5O2/c1-11-6-17(22-25-4-5-30-22)26-9-15(11)14-7-13-8-18(28-21(29)12-2-3-12)27-10-16(13)20(24)19(14)23/h4-10,12H,2-3,24H2,1H3,(H,27,28,29)
InChIKeyRVPATCJHVPMZRX-UHFFFAOYSA-N
MW403.42 g/mol
LogP4.33
Rot. Bonds4

About N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 142447902) has the molecular formula C22H18FN5O2 and a molecular weight of 403.42 g/mol. Its IUPAC name is N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID142447902
Molecular FormulaC22H18FN5O2
Molecular Weight403.42 g/mol
Exact Mass403.14
IUPAC NameN-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1cc(-c2ncco2)ncc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F
InChIInChI=1S/C22H18FN5O2/c1-11-6-17(22-25-4-5-30-22)26-9-15(11)14-7-13-8-18(28-21(29)12-2-3-12)27-10-16(13)20(24)19(14)23/h4-10,12H,2-3,24H2,1H3,(H,27,28,29)
InChIKeyRVPATCJHVPMZRX-UHFFFAOYSA-N
XLogP4.33
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R)-N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135342716
2-[[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]amino]-4,6-dimethyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 135342876
trans-(1R,2R)-N-[8-amino-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135344559
trans-(1S,2S)-N-[8-amino-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135344726
trans-(1R,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(hydroxymethyl)cyclopropane-1-carboxamide
CID 135342878
N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342405
(1R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 142448089
N-[8-amino-7-fluoro-6-(4-methyl-2-oxo-1,3-oxazolidin-3-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 142448181
4-[1-amino-6-(cyclopropanecarbonylamino)-2,7-naphthyridin-3-yl]-3-fluoro-5-methylbenzamide
CID 142447727
[(1R,2S)-2-hydroxycyclobutyl] N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
CID 146488382
N-[8-methyl-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide;molecular hydrogen
CID 142447484
N-[8-chloro-7-methyl-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 163747523

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 142447902) is N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide is Cc1cc(-c2ncco2)ncc1-c1cc2cc(NC(=O)C3CC3)ncc2c(N)c1F.
What is the InChIKey of N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is RVPATCJHVPMZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2/c1-11-6-17(22-25-4-5-30-22)26-9-15(11)14-7-13-8-18(28-21(29)12-2-3-12)27-10-16(13)20(24)19(14)23/h4-10,12H,2-3,24H2,1H3,(H,27,28,29).
What are the key properties of N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 403.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 142447902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).