ORBNRGKXEMZWOU-UHFFFAOYSA-N

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

C₁₈H₂₀F₃N₇O₂ — CID 137049713

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

IUPAC2-[5-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

SMILESCc1c(C(=O)N2CCN(C(C)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1

InChIInChI=1S/C18H20F3N7O2/c1-11-13(16(30)26-8-6-25(7-9-26)12(2)18(19,20)21)10-22-28(11)17-23-15(29)14-4-3-5-27(14)24-17/h3-5,10,12H,6-9H2,1-2H3,(H,23,24,29)

InChIKeyORBNRGKXEMZWOU-UHFFFAOYSA-N

MW423.40 g/mol

LogP1.23

Rot. Bonds3

About ORBNRGKXEMZWOU-UHFFFAOYSA-N

ORBNRGKXEMZWOU-UHFFFAOYSA-N (PubChem CID 137049713) has the molecular formula C₁₈H₂₀F₃N₇O₂ and a molecular weight of 423.40 g/mol. Its IUPAC name is 2-[5-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name	ORBNRGKXEMZWOU-UHFFFAOYSA-N
PubChem CID	137049713
Molecular Formula	C₁₈H₂₀F₃N₇O₂
Molecular Weight	423.40 g/mol
Exact Mass	423.16
IUPAC Name	2-[5-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILES	Cc1c(C(=O)N2CCN(C(C)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChI	InChI=1S/C18H20F3N7O2/c1-11-13(16(30)26-8-6-25(7-9-26)12(2)18(19,20)21)10-22-28(11)17-23-15(29)14-4-3-5-27(14)24-17/h3-5,10,12H,6-9H2,1-2H3,(H,23,24,29)
InChIKey	ORBNRGKXEMZWOU-UHFFFAOYSA-N
XLogP	1.23
TPSA	91.53 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.40
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ORBNRGKXEMZWOU-UHFFFAOYSA-N (CID 137049713) is 2-[5-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

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

The canonical SMILES for ORBNRGKXEMZWOU-UHFFFAOYSA-N is Cc1c(C(=O)N2CCN(C(C)C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.

What is the InChIKey of ORBNRGKXEMZWOU-UHFFFAOYSA-N?

The InChIKey is ORBNRGKXEMZWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O2/c1-11-13(16(30)26-8-6-25(7-9-26)12(2)18(19,20)21)10-22-28(11)17-23-15(29)14-4-3-5-27(14)24-17/h3-5,10,12H,6-9H2,1-2H3,(H,23,24,29).

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

ORBNRGKXEMZWOU-UHFFFAOYSA-N has a molecular weight of 423.40 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ORBNRGKXEMZWOU-UHFFFAOYSA-N is sourced from PubChem (CID 137049713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 137049713 — identifiers, structure, computed properties (public domain)

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