N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C22H19F4N5O2 — CID 137358421

IUPACN-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C(F)(F)F)c(N)c2C#N)cc1
InChIInChI=1S/C22H19F4N5O2/c1-12(22(24,25)26)31-20(28)17(10-27)19(30-31)14-5-3-13(4-6-14)11-29-21(32)16-9-15(23)7-8-18(16)33-2/h3-9,12H,11,28H2,1-2H3,(H,29,32)
InChIKeyXHUDPMLROBLVNP-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.20
Rot. Bonds6

About N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 137358421) has the molecular formula C22H19F4N5O2 and a molecular weight of 461.42 g/mol. Its IUPAC name is N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
PubChem CID137358421
Molecular FormulaC22H19F4N5O2
Molecular Weight461.42 g/mol
Exact Mass461.15
IUPAC NameN-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
SMILESCOc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C(F)(F)F)c(N)c2C#N)cc1
InChIInChI=1S/C22H19F4N5O2/c1-12(22(24,25)26)31-20(28)17(10-27)19(30-31)14-5-3-13(4-6-14)11-29-21(32)16-9-15(23)7-8-18(16)33-2/h3-9,12H,11,28H2,1-2H3,(H,29,32)
InChIKeyXHUDPMLROBLVNP-UHFFFAOYSA-N
XLogP4.20
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The IUPAC name of N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 137358421) is N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The canonical SMILES for N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C(F)(F)F)c(N)c2C#N)cc1.
What is the InChIKey of N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
The InChIKey is XHUDPMLROBLVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O2/c1-12(22(24,25)26)31-20(28)17(10-27)19(30-31)14-5-3-13(4-6-14)11-29-21(32)16-9-15(23)7-8-18(16)33-2/h3-9,12H,11,28H2,1-2H3,(H,29,32).
What are the key properties of N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?
N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 461.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 137358421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).