(2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen

C24H25F3N4O2 — CID 177350433

IUPAC(2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen
SMILESC=C.CN(C1=C=CC1)[C@@H](C(=O)NCc1ncc(F)cc1F)c1cc2cc(F)ccc2[nH]c1=O.[H][H].[H][H]
InChIInChI=1S/C22H17F3N4O2.C2H4.2H2/c1-29(15-3-2-4-15)20(22(31)27-11-19-17(25)9-14(24)10-26-19)16-8-12-7-13(23)5-6-18(12)28-21(16)30;1-2;;/h2,5-10,20H,3,11H2,1H3,(H,27,31)(H,28,30);1-2H2;2*1H/t20-;;;/m1.../s1
InChIKeyUQAXKORPBVTDQE-BOPOOPDGSA-N
MW458.48 g/mol
LogP4.37
Rot. Bonds6

About (2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen

(2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen (PubChem CID 177350433) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is (2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen.

Molecular Properties

Compound Name(2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen
PubChem CID177350433
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name(2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen
SMILESC=C.CN(C1=C=CC1)[C@@H](C(=O)NCc1ncc(F)cc1F)c1cc2cc(F)ccc2[nH]c1=O.[H][H].[H][H]
InChIInChI=1S/C22H17F3N4O2.C2H4.2H2/c1-29(15-3-2-4-15)20(22(31)27-11-19-17(25)9-14(24)10-26-19)16-8-12-7-13(23)5-6-18(12)28-21(16)30;1-2;;/h2,5-10,20H,3,11H2,1H3,(H,27,31)(H,28,30);1-2H2;2*1H/t20-;;;/m1.../s1
InChIKeyUQAXKORPBVTDQE-BOPOOPDGSA-N
XLogP4.37
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen?
The IUPAC name of (2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen (CID 177350433) is (2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen.
What is the SMILES notation for (2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen?
The canonical SMILES for (2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen is C=C.CN(C1=C=CC1)[C@@H](C(=O)NCc1ncc(F)cc1F)c1cc2cc(F)ccc2[nH]c1=O.[H][H].[H][H].
What is the InChIKey of (2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen?
The InChIKey is UQAXKORPBVTDQE-BOPOOPDGSA-N. The full InChI is InChI=1S/C22H17F3N4O2.C2H4.2H2/c1-29(15-3-2-4-15)20(22(31)27-11-19-17(25)9-14(24)10-26-19)16-8-12-7-13(23)5-6-18(12)28-21(16)30;1-2;;/h2,5-10,20H,3,11H2,1H3,(H,27,31)(H,28,30);1-2H2;2*1H/t20-;;;/m1.../s1.
What are the key properties of (2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen?
(2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen has a molecular weight of 458.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[cyclobuta-1,2-dien-1-yl(methyl)amino]-N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(6-fluoro-2-oxo-1H-quinolin-3-yl)acetamide;ethene;molecular hydrogen is sourced from PubChem (CID 177350433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).