2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide

C24H22F3N5O3 — CID 129248123

IUPAC2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide
SMILESN#Cc1c(-c2cc(F)c(CCOc3ccc(F)cc3C(N)=O)c(F)c2)nn(C2CCOCC2)c1N
InChIInChI=1S/C24H22F3N5O3/c25-14-1-2-21(17(11-14)24(30)33)35-8-5-16-19(26)9-13(10-20(16)27)22-18(12-28)23(29)32(31-22)15-3-6-34-7-4-15/h1-2,9-11,15H,3-8,29H2,(H2,30,33)
InChIKeyORVGGTONPNJZPK-UHFFFAOYSA-N
MW485.47 g/mol
LogP3.49
Rot. Bonds7

About 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide

2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide (PubChem CID 129248123) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide.

Molecular Properties

Compound Name2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide
PubChem CID129248123
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide
SMILESN#Cc1c(-c2cc(F)c(CCOc3ccc(F)cc3C(N)=O)c(F)c2)nn(C2CCOCC2)c1N
InChIInChI=1S/C24H22F3N5O3/c25-14-1-2-21(17(11-14)24(30)33)35-8-5-16-19(26)9-13(10-20(16)27)22-18(12-28)23(29)32(31-22)15-3-6-34-7-4-15/h1-2,9-11,15H,3-8,29H2,(H2,30,33)
InChIKeyORVGGTONPNJZPK-UHFFFAOYSA-N
XLogP3.49
TPSA129.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 129269915
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
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5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
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5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
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5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-(2,4-difluorophenoxy)phenyl]pyrazole-4-carboxamide
CID 74222512
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-fluorobut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
CID 74222513
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-[(E)-4-hydroxybut-2-enoyl]piperidin-3-yl]pyrazole-4-carboxamide
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5-amino-1-(1-cyanopiperidin-3-yl)-3-(4-(2,4-difluorophenoxy)phenyl)-1H-pyrazole-4-carboxamide
CID 90118961
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-methylacryloyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 90119070
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-[(3R)-1-(2-fluoroacryloyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 90119255
5-amino-1-{(3R)-1-[(2E)-but-2-enoyl]piperidin-3-yl}-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazole-4-carboxamide
CID 90136268
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-{(3R)-1-[(2E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl}-1H-pyrazole-4-carboxamide
CID 90136348

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide?
The IUPAC name of 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide (CID 129248123) is 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide.
What is the SMILES notation for 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide?
The canonical SMILES for 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide is N#Cc1c(-c2cc(F)c(CCOc3ccc(F)cc3C(N)=O)c(F)c2)nn(C2CCOCC2)c1N.
What is the InChIKey of 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide?
The InChIKey is ORVGGTONPNJZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c25-14-1-2-21(17(11-14)24(30)33)35-8-5-16-19(26)9-13(10-20(16)27)22-18(12-28)23(29)32(31-22)15-3-6-34-7-4-15/h1-2,9-11,15H,3-8,29H2,(H2,30,33).
What are the key properties of 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide?
2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide has a molecular weight of 485.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide is sourced from PubChem (CID 129248123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).