N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide

C27H23FN6O4 — CID 86306087

IUPACN-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)cnn1-c1cncnc1
InChIInChI=1S/C27H23FN6O4/c1-4-22-19(14-32-34(22)17-12-29-15-30-13-17)27(35)33-16-5-6-24(20(28)9-16)38-23-7-8-31-21-11-26(37-3)25(36-2)10-18(21)23/h5-15H,4H2,1-3H3,(H,33,35)
InChIKeyLKMPGZDUBRWDQK-UHFFFAOYSA-N
MW514.52 g/mol
LogP4.97
Rot. Bonds8

About N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide

N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide (PubChem CID 86306087) has the molecular formula C27H23FN6O4 and a molecular weight of 514.52 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide
PubChem CID86306087
Molecular FormulaC27H23FN6O4
Molecular Weight514.52 g/mol
Exact Mass514.18
IUPAC NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)cnn1-c1cncnc1
InChIInChI=1S/C27H23FN6O4/c1-4-22-19(14-32-34(22)17-12-29-15-30-13-17)27(35)33-16-5-6-24(20(28)9-16)38-23-7-8-31-21-11-26(37-3)25(36-2)10-18(21)23/h5-15H,4H2,1-3H3,(H,33,35)
InChIKeyLKMPGZDUBRWDQK-UHFFFAOYSA-N
XLogP4.97
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide (CID 86306087) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide is CCc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c2)cnn1-c1cncnc1.
What is the InChIKey of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide?
The InChIKey is LKMPGZDUBRWDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O4/c1-4-22-19(14-32-34(22)17-12-29-15-30-13-17)27(35)33-16-5-6-24(20(28)9-16)38-23-7-8-31-21-11-26(37-3)25(36-2)10-18(21)23/h5-15H,4H2,1-3H3,(H,33,35).
What are the key properties of N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide?
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide is sourced from PubChem (CID 86306087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).