(S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol

C24H20ClF2N5O3 — CID 164929910

IUPAC(S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
SMILESCOc1ccc([C@@H](O)c2cc(-c3cnnc4c(F)c(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C24H20ClF2N5O3/c1-34-21-5-3-19(29-30-21)24(33)15-10-14(18(26)11-17(15)25)16-12-28-31-23-13(16)2-4-20(22(23)27)32-6-8-35-9-7-32/h2-5,10-12,24,33H,6-9H2,1H3/t24-/m0/s1
InChIKeyXJPXCWBNJAZRMX-DEOSSOPVSA-N
MW499.91 g/mol
LogP3.95
Rot. Bonds5

About (S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol

(S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol (PubChem CID 164929910) has the molecular formula C24H20ClF2N5O3 and a molecular weight of 499.91 g/mol. Its IUPAC name is (S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol.

Molecular Properties

Compound Name(S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
PubChem CID164929910
Molecular FormulaC24H20ClF2N5O3
Molecular Weight499.91 g/mol
Exact Mass499.12
IUPAC Name(S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
SMILESCOc1ccc([C@@H](O)c2cc(-c3cnnc4c(F)c(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C24H20ClF2N5O3/c1-34-21-5-3-19(29-30-21)24(33)15-10-14(18(26)11-17(15)25)16-12-28-31-23-13(16)2-4-20(22(23)27)32-6-8-35-9-7-32/h2-5,10-12,24,33H,6-9H2,1H3/t24-/m0/s1
InChIKeyXJPXCWBNJAZRMX-DEOSSOPVSA-N
XLogP3.95
TPSA93.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.91
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Peposertib
CID 86292849
US10172859, Example 122
CID 117696299
US10172859, Example 263
CID 117696333
(Rac)-Nedisertib
CID 117696445
US10172859, Example 110
CID 118954772
US10172859, Example 115
CID 118954817
US10172859, Example 40
CID 118954879
US10172859, Example 109
CID 118954913
US10172859, Example 123
CID 118954917
US10172859, Example 125
CID 118954946
(R)-Nedisertib
CID 118955008
US10172859, Example 4
CID 118966363

Frequently Asked Questions

What is the IUPAC name of (S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol?
The IUPAC name of (S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol (CID 164929910) is (S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol.
What is the SMILES notation for (S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol?
The canonical SMILES for (S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol is COc1ccc([C@@H](O)c2cc(-c3cnnc4c(F)c(N5CCOCC5)ccc34)c(F)cc2Cl)nn1.
What is the InChIKey of (S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol?
The InChIKey is XJPXCWBNJAZRMX-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20ClF2N5O3/c1-34-21-5-3-19(29-30-21)24(33)15-10-14(18(26)11-17(15)25)16-12-28-31-23-13(16)2-4-20(22(23)27)32-6-8-35-9-7-32/h2-5,10-12,24,33H,6-9H2,1H3/t24-/m0/s1.
What are the key properties of (S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol?
(S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol has a molecular weight of 499.91 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol is sourced from PubChem (CID 164929910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).