TTWAYHJJEHLVNR-UHFFFAOYSA-N

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

C₁₈H₁₅BrF₃N₅O — CID 118471717

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

IUPAC(3-bromo-4-fluorophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone

SMILESCc1cc(C2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1

InChIInChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3

InChIKeyTTWAYHJJEHLVNR-UHFFFAOYSA-N

MW454.25 g/mol

LogP3.60

Rot. Bonds2

About TTWAYHJJEHLVNR-UHFFFAOYSA-N

TTWAYHJJEHLVNR-UHFFFAOYSA-N (PubChem CID 118471717) has the molecular formula C₁₈H₁₅BrF₃N₅O and a molecular weight of 454.25 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name	TTWAYHJJEHLVNR-UHFFFAOYSA-N
PubChem CID	118471717
Molecular Formula	C₁₈H₁₅BrF₃N₅O
Molecular Weight	454.25 g/mol
Exact Mass	453.04
IUPAC Name	(3-bromo-4-fluorophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
SMILES	Cc1cc(C2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1
InChI	InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3
InChIKey	TTWAYHJJEHLVNR-UHFFFAOYSA-N
XLogP	3.60
TPSA	63.39 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.25
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of TTWAYHJJEHLVNR-UHFFFAOYSA-N (CID 118471717) is (3-bromo-4-fluorophenyl)-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone.

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

The canonical SMILES for TTWAYHJJEHLVNR-UHFFFAOYSA-N is Cc1cc(C2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1.

What is the InChIKey of TTWAYHJJEHLVNR-UHFFFAOYSA-N?

The InChIKey is TTWAYHJJEHLVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N5O/c1-10-4-15(27-17(25-10)23-9-24-27)12-6-18(21,22)8-26(7-12)16(28)11-2-3-14(20)13(19)5-11/h2-5,9,12H,6-8H2,1H3.

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

TTWAYHJJEHLVNR-UHFFFAOYSA-N has a molecular weight of 454.25 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for TTWAYHJJEHLVNR-UHFFFAOYSA-N is sourced from PubChem (CID 118471717), 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 118471717 — identifiers, structure, computed properties (public domain)

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