[7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid

C28H24FN7O4 — CID 135343354

IUPAC[7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid
SMILESCc1cc(-c2ncco2)ncc1-c1cc2cc(NC(=O)C3C(C)C3c3cnn(C)c3)ncc2c(NC(=O)O)c1F
InChIInChI=1S/C28H24FN7O4/c1-13-6-20(27-30-4-5-40-27)31-10-18(13)17-7-15-8-21(32-11-19(15)25(24(17)29)35-28(38)39)34-26(37)23-14(2)22(23)16-9-33-36(3)12-16/h4-12,14,22-23,35H,1-3H3,(H,38,39)(H,32,34,37)
InChIKeyAQSWACXJYORIGH-UHFFFAOYSA-N
MW541.54 g/mol
LogP5.21
Rot. Bonds6

About [7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid

[7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid (PubChem CID 135343354) has the molecular formula C28H24FN7O4 and a molecular weight of 541.54 g/mol. Its IUPAC name is [7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid.

Molecular Properties

Compound Name[7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid
PubChem CID135343354
Molecular FormulaC28H24FN7O4
Molecular Weight541.54 g/mol
Exact Mass541.19
IUPAC Name[7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid
SMILESCc1cc(-c2ncco2)ncc1-c1cc2cc(NC(=O)C3C(C)C3c3cnn(C)c3)ncc2c(NC(=O)O)c1F
InChIInChI=1S/C28H24FN7O4/c1-13-6-20(27-30-4-5-40-27)31-10-18(13)17-7-15-8-21(32-11-19(15)25(24(17)29)35-28(38)39)34-26(37)23-14(2)22(23)16-9-33-36(3)12-16/h4-12,14,22-23,35H,1-3H3,(H,38,39)(H,32,34,37)
InChIKeyAQSWACXJYORIGH-UHFFFAOYSA-N
XLogP5.21
TPSA148.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid?
The IUPAC name of [7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid (CID 135343354) is [7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid.
What is the SMILES notation for [7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid?
The canonical SMILES for [7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid is Cc1cc(-c2ncco2)ncc1-c1cc2cc(NC(=O)C3C(C)C3c3cnn(C)c3)ncc2c(NC(=O)O)c1F.
What is the InChIKey of [7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid?
The InChIKey is AQSWACXJYORIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O4/c1-13-6-20(27-30-4-5-40-27)31-10-18(13)17-7-15-8-21(32-11-19(15)25(24(17)29)35-28(38)39)34-26(37)23-14(2)22(23)16-9-33-36(3)12-16/h4-12,14,22-23,35H,1-3H3,(H,38,39)(H,32,34,37).
What are the key properties of [7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid?
[7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid has a molecular weight of 541.54 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-fluoro-3-[[2-methyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-8-yl]carbamic acid is sourced from PubChem (CID 135343354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).