4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide

C23H20ClF2N7O3 — CID 86580737

IUPAC4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
SMILESCCOc1cc(F)c(Cn2cc(Cl)c(-c3ncc(OC)c(Nc4ccncc4C(N)=O)n3)n2)c(F)c1
InChIInChI=1S/C23H20ClF2N7O3/c1-3-36-12-6-16(25)14(17(26)7-12)10-33-11-15(24)20(32-33)23-29-9-19(35-2)22(31-23)30-18-4-5-28-8-13(18)21(27)34/h4-9,11H,3,10H2,1-2H3,(H2,27,34)(H,28,29,30,31)
InChIKeyNCWVBIJEXKOWPJ-UHFFFAOYSA-N
MW515.91 g/mol
LogP3.96
Rot. Bonds9

About 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide

4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide (PubChem CID 86580737) has the molecular formula C23H20ClF2N7O3 and a molecular weight of 515.91 g/mol. Its IUPAC name is 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
PubChem CID86580737
Molecular FormulaC23H20ClF2N7O3
Molecular Weight515.91 g/mol
Exact Mass515.13
IUPAC Name4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide
SMILESCCOc1cc(F)c(Cn2cc(Cl)c(-c3ncc(OC)c(Nc4ccncc4C(N)=O)n3)n2)c(F)c1
InChIInChI=1S/C23H20ClF2N7O3/c1-3-36-12-6-16(25)14(17(26)7-12)10-33-11-15(24)20(32-33)23-29-9-19(35-2)22(31-23)30-18-4-5-28-8-13(18)21(27)34/h4-9,11H,3,10H2,1-2H3,(H2,27,34)(H,28,29,30,31)
InChIKeyNCWVBIJEXKOWPJ-UHFFFAOYSA-N
XLogP3.96
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.91
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The IUPAC name of 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide (CID 86580737) is 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The canonical SMILES for 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide is CCOc1cc(F)c(Cn2cc(Cl)c(-c3ncc(OC)c(Nc4ccncc4C(N)=O)n3)n2)c(F)c1.
What is the InChIKey of 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
The InChIKey is NCWVBIJEXKOWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N7O3/c1-3-36-12-6-16(25)14(17(26)7-12)10-33-11-15(24)20(32-33)23-29-9-19(35-2)22(31-23)30-18-4-5-28-8-13(18)21(27)34/h4-9,11H,3,10H2,1-2H3,(H2,27,34)(H,28,29,30,31).
What are the key properties of 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide?
4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 515.91 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-chloro-1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 86580737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).