1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile

C27H20ClFN6O2 — CID 45111852

IUPAC1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile
SMILESCc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)ccnc3C(C)n3cccc(C#N)c3=O)c2n1
InChIInChI=1S/C27H20ClFN6O2/c1-16-11-23(35-14-19(29)13-32-35)20-6-3-7-24(26(20)33-16)37-15-21-22(28)8-9-31-25(21)17(2)34-10-4-5-18(12-30)27(34)36/h3-11,13-14,17H,15H2,1-2H3
InChIKeyVQOULJRXYMXHLH-UHFFFAOYSA-N
MW514.95 g/mol
LogP5.14
Rot. Bonds6

About 1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile

1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile (PubChem CID 45111852) has the molecular formula C27H20ClFN6O2 and a molecular weight of 514.95 g/mol. Its IUPAC name is 1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile
PubChem CID45111852
Molecular FormulaC27H20ClFN6O2
Molecular Weight514.95 g/mol
Exact Mass514.13
IUPAC Name1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile
SMILESCc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)ccnc3C(C)n3cccc(C#N)c3=O)c2n1
InChIInChI=1S/C27H20ClFN6O2/c1-16-11-23(35-14-19(29)13-32-35)20-6-3-7-24(26(20)33-16)37-15-21-22(28)8-9-31-25(21)17(2)34-10-4-5-18(12-30)27(34)36/h3-11,13-14,17H,15H2,1-2H3
InChIKeyVQOULJRXYMXHLH-UHFFFAOYSA-N
XLogP5.14
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.95
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile (CID 45111852) is 1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile is Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)ccnc3C(C)n3cccc(C#N)c3=O)c2n1.
What is the InChIKey of 1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is VQOULJRXYMXHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O2/c1-16-11-23(35-14-19(29)13-32-35)20-6-3-7-24(26(20)33-16)37-15-21-22(28)8-9-31-25(21)17(2)34-10-4-5-18(12-30)27(34)36/h3-11,13-14,17H,15H2,1-2H3.
What are the key properties of 1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile?
1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 514.95 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-chloro-3-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]-2-pyridinyl]ethyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 45111852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).