N-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide

C25H22F4N4O3 — CID 139208331

IUPACN-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide
SMILESCCOC1C=C(c2ccc(CC(=O)Nc3cnc(C(C)(C)C#N)c(C(F)(F)F)c3)c(F)c2)C=NC1=O
InChIInChI=1S/C25H22F4N4O3/c1-4-36-20-8-16(11-32-23(20)35)14-5-6-15(19(26)7-14)9-21(34)33-17-10-18(25(27,28)29)22(31-12-17)24(2,3)13-30/h5-8,10-12,20H,4,9H2,1-3H3,(H,33,34)
InChIKeyMSGZMLPGIVEAFJ-UHFFFAOYSA-N
MW502.47 g/mol
LogP4.62
Rot. Bonds7

About N-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide

N-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide (PubChem CID 139208331) has the molecular formula C25H22F4N4O3 and a molecular weight of 502.47 g/mol. Its IUPAC name is N-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide
PubChem CID139208331
Molecular FormulaC25H22F4N4O3
Molecular Weight502.47 g/mol
Exact Mass502.16
IUPAC NameN-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide
SMILESCCOC1C=C(c2ccc(CC(=O)Nc3cnc(C(C)(C)C#N)c(C(F)(F)F)c3)c(F)c2)C=NC1=O
InChIInChI=1S/C25H22F4N4O3/c1-4-36-20-8-16(11-32-23(20)35)14-5-6-15(19(26)7-14)9-21(34)33-17-10-18(25(27,28)29)22(31-12-17)24(2,3)13-30/h5-8,10-12,20H,4,9H2,1-3H3,(H,33,34)
InChIKeyMSGZMLPGIVEAFJ-UHFFFAOYSA-N
XLogP4.62
TPSA104.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide?
The IUPAC name of N-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide (CID 139208331) is N-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide.
What is the SMILES notation for N-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide?
The canonical SMILES for N-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide is CCOC1C=C(c2ccc(CC(=O)Nc3cnc(C(C)(C)C#N)c(C(F)(F)F)c3)c(F)c2)C=NC1=O.
What is the InChIKey of N-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide?
The InChIKey is MSGZMLPGIVEAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O3/c1-4-36-20-8-16(11-32-23(20)35)14-5-6-15(19(26)7-14)9-21(34)33-17-10-18(25(27,28)29)22(31-12-17)24(2,3)13-30/h5-8,10-12,20H,4,9H2,1-3H3,(H,33,34).
What are the key properties of N-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide?
N-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide has a molecular weight of 502.47 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-cyanopropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(3-ethoxy-2-oxo-3H-pyridin-5-yl)-2-fluorophenyl]acetamide is sourced from PubChem (CID 139208331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).