ABVLCXLYGTWDEK-UHFFFAOYSA-N

Name: ABVLCXLYGTWDEK-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₉H₁₄F₃N₉S — CID 162584927

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-amino-N'-[4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboximidamide

SMILESN/C(=N\c1cnccc1-c1cc(N)nc(C(F)(F)F)n1)c1nc(-c2nccs2)ccc1N

InChIInChI=1S/C19H14F3N9S/c20-19(21,22)18-30-12(7-14(24)31-18)9-3-4-26-8-13(9)29-16(25)15-10(23)1-2-11(28-15)17-27-5-6-32-17/h1-8H,23H2,(H2,25,29)(H2,24,30,31)

InChIKeyABVLCXLYGTWDEK-UHFFFAOYSA-N

MW457.45 g/mol

LogP3.28

Rot. Bonds4

About ABVLCXLYGTWDEK-UHFFFAOYSA-N

ABVLCXLYGTWDEK-UHFFFAOYSA-N (PubChem CID 162584927) has the molecular formula C₁₉H₁₄F₃N₉S and a molecular weight of 457.45 g/mol. Its IUPAC name is 3-amino-N'-[4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboximidamide.

Molecular Properties

Compound Name	ABVLCXLYGTWDEK-UHFFFAOYSA-N
PubChem CID	162584927
Molecular Formula	C₁₉H₁₄F₃N₉S
Molecular Weight	457.45 g/mol
Exact Mass	457.10
IUPAC Name	3-amino-N'-[4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboximidamide
SMILES	N/C(=N\c1cnccc1-c1cc(N)nc(C(F)(F)F)n1)c1nc(-c2nccs2)ccc1N
InChI	InChI=1S/C19H14F3N9S/c20-19(21,22)18-30-12(7-14(24)31-18)9-3-4-26-8-13(9)29-16(25)15-10(23)1-2-11(28-15)17-27-5-6-32-17/h1-8H,23H2,(H2,25,29)(H2,24,30,31)
InChIKey	ABVLCXLYGTWDEK-UHFFFAOYSA-N
XLogP	3.28
TPSA	154.87 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.45
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ABVLCXLYGTWDEK-UHFFFAOYSA-N?

The IUPAC name of ABVLCXLYGTWDEK-UHFFFAOYSA-N (CID 162584927) is 3-amino-N'-[4-[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-3-pyridinyl]-6-(1,3-thiazol-2-yl)pyridine-2-carboximidamide.

What is the SMILES notation for ABVLCXLYGTWDEK-UHFFFAOYSA-N?

The canonical SMILES for ABVLCXLYGTWDEK-UHFFFAOYSA-N is N/C(=N\c1cnccc1-c1cc(N)nc(C(F)(F)F)n1)c1nc(-c2nccs2)ccc1N.

What is the InChIKey of ABVLCXLYGTWDEK-UHFFFAOYSA-N?

The InChIKey is ABVLCXLYGTWDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N9S/c20-19(21,22)18-30-12(7-14(24)31-18)9-3-4-26-8-13(9)29-16(25)15-10(23)1-2-11(28-15)17-27-5-6-32-17/h1-8H,23H2,(H2,25,29)(H2,24,30,31).

What are the key properties of ABVLCXLYGTWDEK-UHFFFAOYSA-N?

ABVLCXLYGTWDEK-UHFFFAOYSA-N has a molecular weight of 457.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ABVLCXLYGTWDEK-UHFFFAOYSA-N is sourced from PubChem (CID 162584927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 162584927 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.