LBTHACYVDAKALI-UHFFFAOYSA-N

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

C₂₇H₃₂Cl₂F₃N₇O — CID 134225193

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

IUPACN-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide

SMILESCC(=O)NC(C)CN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1

InChIInChI=1S/C27H32Cl2F3N7O/c1-15(34-17(3)40)11-37-8-4-5-18(12-37)19-13-38(14-19)23-10-33-24-25(27(30,31)32)36-39(26(24)35-23)16(2)21-7-6-20(28)9-22(21)29/h6-7,9-10,15-16,18-19H,4-5,8,11-14H2,1-3H3,(H,34,40)

InChIKeyLBTHACYVDAKALI-UHFFFAOYSA-N

MW598.50 g/mol

LogP5.43

Rot. Bonds7

About LBTHACYVDAKALI-UHFFFAOYSA-N

LBTHACYVDAKALI-UHFFFAOYSA-N (PubChem CID 134225193) has the molecular formula C₂₇H₃₂Cl₂F₃N₇O and a molecular weight of 598.50 g/mol. Its IUPAC name is N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide.

Molecular Properties

Compound Name	LBTHACYVDAKALI-UHFFFAOYSA-N
PubChem CID	134225193
Molecular Formula	C₂₇H₃₂Cl₂F₃N₇O
Molecular Weight	598.50 g/mol
Exact Mass	597.20
IUPAC Name	N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide
SMILES	CC(=O)NC(C)CN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1
InChI	InChI=1S/C27H32Cl2F3N7O/c1-15(34-17(3)40)11-37-8-4-5-18(12-37)19-13-38(14-19)23-10-33-24-25(27(30,31)32)36-39(26(24)35-23)16(2)21-7-6-20(28)9-22(21)29/h6-7,9-10,15-16,18-19H,4-5,8,11-14H2,1-3H3,(H,34,40)
InChIKey	LBTHACYVDAKALI-UHFFFAOYSA-N
XLogP	5.43
TPSA	79.18 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.50
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of LBTHACYVDAKALI-UHFFFAOYSA-N (CID 134225193) is N-[1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-yl]acetamide.

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

The canonical SMILES for LBTHACYVDAKALI-UHFFFAOYSA-N is CC(=O)NC(C)CN1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.

What is the InChIKey of LBTHACYVDAKALI-UHFFFAOYSA-N?

The InChIKey is LBTHACYVDAKALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2F3N7O/c1-15(34-17(3)40)11-37-8-4-5-18(12-37)19-13-38(14-19)23-10-33-24-25(27(30,31)32)36-39(26(24)35-23)16(2)21-7-6-20(28)9-22(21)29/h6-7,9-10,15-16,18-19H,4-5,8,11-14H2,1-3H3,(H,34,40).

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

LBTHACYVDAKALI-UHFFFAOYSA-N has a molecular weight of 598.50 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for LBTHACYVDAKALI-UHFFFAOYSA-N is sourced from PubChem (CID 134225193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 134225193 — identifiers, structure, computed properties (public domain)

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