6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one

C21H19ClFN5O — CID 118955971

IUPAC6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one
SMILESCc1c(-c2ccnc(N[C@@H](C)c3cc4cc(Cl)ccc4[nH]c3=O)c2F)cnn1C
InChIInChI=1S/C21H19ClFN5O/c1-11(16-9-13-8-14(22)4-5-18(13)27-21(16)29)26-20-19(23)15(6-7-24-20)17-10-25-28(3)12(17)2/h4-11H,1-3H3,(H,24,26)(H,27,29)/t11-/m0/s1
InChIKeyXAXWOYWHXUBGSB-NSHDSACASA-N
MW411.87 g/mol
LogP4.60
Rot. Bonds4

About 6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one

6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one (PubChem CID 118955971) has the molecular formula C21H19ClFN5O and a molecular weight of 411.87 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one
PubChem CID118955971
Molecular FormulaC21H19ClFN5O
Molecular Weight411.87 g/mol
Exact Mass411.13
IUPAC Name6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one
SMILESCc1c(-c2ccnc(N[C@@H](C)c3cc4cc(Cl)ccc4[nH]c3=O)c2F)cnn1C
InChIInChI=1S/C21H19ClFN5O/c1-11(16-9-13-8-14(22)4-5-18(13)27-21(16)29)26-20-19(23)15(6-7-24-20)17-10-25-28(3)12(17)2/h4-11H,1-3H3,(H,24,26)(H,27,29)/t11-/m0/s1
InChIKeyXAXWOYWHXUBGSB-NSHDSACASA-N
XLogP4.60
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one (CID 118955971) is 6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one is Cc1c(-c2ccnc(N[C@@H](C)c3cc4cc(Cl)ccc4[nH]c3=O)c2F)cnn1C.
What is the InChIKey of 6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one?
The InChIKey is XAXWOYWHXUBGSB-NSHDSACASA-N. The full InChI is InChI=1S/C21H19ClFN5O/c1-11(16-9-13-8-14(22)4-5-18(13)27-21(16)29)26-20-19(23)15(6-7-24-20)17-10-25-28(3)12(17)2/h4-11H,1-3H3,(H,24,26)(H,27,29)/t11-/m0/s1.
What are the key properties of 6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one?
6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one has a molecular weight of 411.87 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1S)-1-[[4-(1,5-dimethylpyrazol-4-yl)-3-fluoro-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 118955971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).