1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C24H25F4N3O2 — CID 177192813

IUPAC1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCC[C@@H]1CC[C@H](c2cc(=O)c3c(C(N)=O)nccc3[nH]2)CC1(F)F.Cc1cccc(F)c1F
InChIInChI=1S/C17H19F2N3O2.C7H6F2/c1-2-10-4-3-9(8-17(10,18)19)12-7-13(23)14-11(22-12)5-6-21-15(14)16(20)24;1-5-3-2-4-6(8)7(5)9/h5-7,9-10H,2-4,8H2,1H3,(H2,20,24)(H,22,23);2-4H,1H3/t9-,10+;/m0./s1
InChIKeyIIYNZWJXDPEQDO-BAUSSPIASA-N
MW463.48 g/mol
LogP5.22
Rot. Bonds3

About 1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 177192813) has the molecular formula C24H25F4N3O2 and a molecular weight of 463.48 g/mol. Its IUPAC name is 1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID177192813
Molecular FormulaC24H25F4N3O2
Molecular Weight463.48 g/mol
Exact Mass463.19
IUPAC Name1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCC[C@@H]1CC[C@H](c2cc(=O)c3c(C(N)=O)nccc3[nH]2)CC1(F)F.Cc1cccc(F)c1F
InChIInChI=1S/C17H19F2N3O2.C7H6F2/c1-2-10-4-3-9(8-17(10,18)19)12-7-13(23)14-11(22-12)5-6-21-15(14)16(20)24;1-5-3-2-4-6(8)7(5)9/h5-7,9-10H,2-4,8H2,1H3,(H2,20,24)(H,22,23);2-4H,1H3/t9-,10+;/m0./s1
InChIKeyIIYNZWJXDPEQDO-BAUSSPIASA-N
XLogP5.22
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 177192813) is 1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is CC[C@@H]1CC[C@H](c2cc(=O)c3c(C(N)=O)nccc3[nH]2)CC1(F)F.Cc1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is IIYNZWJXDPEQDO-BAUSSPIASA-N. The full InChI is InChI=1S/C17H19F2N3O2.C7H6F2/c1-2-10-4-3-9(8-17(10,18)19)12-7-13(23)14-11(22-12)5-6-21-15(14)16(20)24;1-5-3-2-4-6(8)7(5)9/h5-7,9-10H,2-4,8H2,1H3,(H2,20,24)(H,22,23);2-4H,1H3/t9-,10+;/m0./s1.
What are the key properties of 1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 463.48 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 177192813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).