N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide

C22H20F3N5O2 — CID 126740618

IUPACN-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide
SMILESCc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCCC(F)(F)F
InChIInChI=1S/C22H20F3N5O2/c1-15-10-16(3-5-19(15)32-9-7-22(23,24)25)11-21(31)28-20-6-8-30(29-20)14-18-4-2-17(12-26)13-27-18/h2-6,8,10,13H,7,9,11,14H2,1H3,(H,28,29,31)
InChIKeyRNCVBSIKEFZPOC-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.02
Rot. Bonds8

About N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide

N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide (PubChem CID 126740618) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide
PubChem CID126740618
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC NameN-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide
SMILESCc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCCC(F)(F)F
InChIInChI=1S/C22H20F3N5O2/c1-15-10-16(3-5-19(15)32-9-7-22(23,24)25)11-21(31)28-20-6-8-30(29-20)14-18-4-2-17(12-26)13-27-18/h2-6,8,10,13H,7,9,11,14H2,1H3,(H,28,29,31)
InChIKeyRNCVBSIKEFZPOC-UHFFFAOYSA-N
XLogP4.02
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide?
The IUPAC name of N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide (CID 126740618) is N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide.
What is the SMILES notation for N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide?
The canonical SMILES for N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide is Cc1cc(CC(=O)Nc2ccn(Cc3ccc(C#N)cn3)n2)ccc1OCCC(F)(F)F.
What is the InChIKey of N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide?
The InChIKey is RNCVBSIKEFZPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-15-10-16(3-5-19(15)32-9-7-22(23,24)25)11-21(31)28-20-6-8-30(29-20)14-18-4-2-17(12-26)13-27-18/h2-6,8,10,13H,7,9,11,14H2,1H3,(H,28,29,31).
What are the key properties of N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide?
N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide has a molecular weight of 443.43 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-cyano-2-pyridinyl)methyl]pyrazol-3-yl]-2-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]acetamide is sourced from PubChem (CID 126740618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).