N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide

C19H16F3N5O4 — CID 162687313

IUPACN-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1cc(C#Cc2ncnc(O[C@H]3CCOC3)c2NC(=O)C(F)(F)F)ccn1
InChIInChI=1S/C19H16F3N5O4/c1-11(28)26-15-8-12(4-6-23-15)2-3-14-16(27-18(29)19(20,21)22)17(25-10-24-14)31-13-5-7-30-9-13/h4,6,8,10,13H,5,7,9H2,1H3,(H,27,29)(H,23,26,28)/t13-/m0/s1
InChIKeyMYMPJJWBRZJLSX-ZDUSSCGKSA-N
MW435.36 g/mol
LogP1.90
Rot. Bonds4

About N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide

N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 162687313) has the molecular formula C19H16F3N5O4 and a molecular weight of 435.36 g/mol. Its IUPAC name is N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide
PubChem CID162687313
Molecular FormulaC19H16F3N5O4
Molecular Weight435.36 g/mol
Exact Mass435.12
IUPAC NameN-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide
SMILESCC(=O)Nc1cc(C#Cc2ncnc(O[C@H]3CCOC3)c2NC(=O)C(F)(F)F)ccn1
InChIInChI=1S/C19H16F3N5O4/c1-11(28)26-15-8-12(4-6-23-15)2-3-14-16(27-18(29)19(20,21)22)17(25-10-24-14)31-13-5-7-30-9-13/h4,6,8,10,13H,5,7,9H2,1H3,(H,27,29)(H,23,26,28)/t13-/m0/s1
InChIKeyMYMPJJWBRZJLSX-ZDUSSCGKSA-N
XLogP1.90
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide (CID 162687313) is N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide is CC(=O)Nc1cc(C#Cc2ncnc(O[C@H]3CCOC3)c2NC(=O)C(F)(F)F)ccn1.
What is the InChIKey of N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is MYMPJJWBRZJLSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16F3N5O4/c1-11(28)26-15-8-12(4-6-23-15)2-3-14-16(27-18(29)19(20,21)22)17(25-10-24-14)31-13-5-7-30-9-13/h4,6,8,10,13H,5,7,9H2,1H3,(H,27,29)(H,23,26,28)/t13-/m0/s1.
What are the key properties of N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide?
N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 435.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-[(3S)-oxolan-3-yl]oxypyrimidin-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162687313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).