7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide

C22H22FN5O2 — CID 46999758

IUPAC7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1cc(CN(C)C(=O)c2cc(-c3cnn(C(C)C)c3)nc3cc(F)ccc23)on1
InChIInChI=1S/C22H22FN5O2/c1-13(2)28-11-15(10-24-28)20-9-19(18-6-5-16(23)8-21(18)25-20)22(29)27(4)12-17-7-14(3)26-30-17/h5-11,13H,12H2,1-4H3
InChIKeyYJWYEDWQGDGTOV-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.39
Rot. Bonds5

About 7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide

7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 46999758) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID46999758
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC Name7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1cc(CN(C)C(=O)c2cc(-c3cnn(C(C)C)c3)nc3cc(F)ccc23)on1
InChIInChI=1S/C22H22FN5O2/c1-13(2)28-11-15(10-24-28)20-9-19(18-6-5-16(23)8-21(18)25-20)22(29)27(4)12-17-7-14(3)26-30-17/h5-11,13H,12H2,1-4H3
InChIKeyYJWYEDWQGDGTOV-UHFFFAOYSA-N
XLogP4.39
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of 7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide (CID 46999758) is 7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for 7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for 7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide is Cc1cc(CN(C)C(=O)c2cc(-c3cnn(C(C)C)c3)nc3cc(F)ccc23)on1.
What is the InChIKey of 7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is YJWYEDWQGDGTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-13(2)28-11-15(10-24-28)20-9-19(18-6-5-16(23)8-21(18)25-20)22(29)27(4)12-17-7-14(3)26-30-17/h5-11,13H,12H2,1-4H3.
What are the key properties of 7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide?
7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1-propan-2-ylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 46999758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).