N-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide

C16H11F4N5O — CID 142547384

IUPACN-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide
SMILESN#CCN(C(=O)C1CC1)c1cnc(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C16H11F4N5O/c17-11-5-10(6-22-7-11)14-23-8-12(13(24-14)16(18,19)20)25(4-3-21)15(26)9-1-2-9/h5-9H,1-2,4H2
InChIKeyYUGUGTUJXFVCQT-UHFFFAOYSA-N
MW365.29 g/mol
LogP2.96
Rot. Bonds4

About N-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide

N-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide (PubChem CID 142547384) has the molecular formula C16H11F4N5O and a molecular weight of 365.29 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide
PubChem CID142547384
Molecular FormulaC16H11F4N5O
Molecular Weight365.29 g/mol
Exact Mass365.09
IUPAC NameN-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide
SMILESN#CCN(C(=O)C1CC1)c1cnc(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C16H11F4N5O/c17-11-5-10(6-22-7-11)14-23-8-12(13(24-14)16(18,19)20)25(4-3-21)15(26)9-1-2-9/h5-9H,1-2,4H2
InChIKeyYUGUGTUJXFVCQT-UHFFFAOYSA-N
XLogP2.96
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide (CID 142547384) is N-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide is N#CCN(C(=O)C1CC1)c1cnc(-c2cncc(F)c2)nc1C(F)(F)F.
What is the InChIKey of N-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide?
The InChIKey is YUGUGTUJXFVCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N5O/c17-11-5-10(6-22-7-11)14-23-8-12(13(24-14)16(18,19)20)25(4-3-21)15(26)9-1-2-9/h5-9H,1-2,4H2.
What are the key properties of N-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide?
N-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide has a molecular weight of 365.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-[2-(5-fluoro-3-pyridinyl)-4-(trifluoromethyl)pyrimidin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 142547384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).