PRQCNUWAFKZBNP-OUTSHDOLSA-N

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

C₃₀H₂₇F₄N₇O₃S — CID 142455934

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

IUPACN-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide

SMILESCN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1cnn(C2CC2)n1

InChIInChI=1S/C30H27F4N7O3S/c1-39(45(43,44)27-17-37-41(38-27)23-8-9-23)24-5-2-19-13-26-18(16-36-40(26)22-6-3-21(31)4-7-22)14-29(19,15-24)28(42)25-12-20(10-11-35-25)30(32,33)34/h3-4,6-7,10-13,16-17,23-24H,2,5,8-9,14-15H2,1H3/t24-,29-/m0/s1

InChIKeyPRQCNUWAFKZBNP-OUTSHDOLSA-N

MW641.65 g/mol

LogP5.03

Rot. Bonds7

About PRQCNUWAFKZBNP-OUTSHDOLSA-N

PRQCNUWAFKZBNP-OUTSHDOLSA-N (PubChem CID 142455934) has the molecular formula C₃₀H₂₇F₄N₇O₃S and a molecular weight of 641.65 g/mol. Its IUPAC name is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide.

Molecular Properties

Compound Name	PRQCNUWAFKZBNP-OUTSHDOLSA-N
PubChem CID	142455934
Molecular Formula	C₃₀H₂₇F₄N₇O₃S
Molecular Weight	641.65 g/mol
Exact Mass	641.18
IUPAC Name	N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide
SMILES	CN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1cnn(C2CC2)n1
InChI	InChI=1S/C30H27F4N7O3S/c1-39(45(43,44)27-17-37-41(38-27)23-8-9-23)24-5-2-19-13-26-18(16-36-40(26)22-6-3-21(31)4-7-22)14-29(19,15-24)28(42)25-12-20(10-11-35-25)30(32,33)34/h3-4,6-7,10-13,16-17,23-24H,2,5,8-9,14-15H2,1H3/t24-,29-/m0/s1
InChIKey	PRQCNUWAFKZBNP-OUTSHDOLSA-N
XLogP	5.03
TPSA	115.87 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of PRQCNUWAFKZBNP-OUTSHDOLSA-N?

The IUPAC name of PRQCNUWAFKZBNP-OUTSHDOLSA-N (CID 142455934) is N-[(4aS,6S)-1-(4-fluorophenyl)-4a-[4-(trifluoromethyl)pyridine-2-carbonyl]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-6-yl]-2-cyclopropyl-N-methyltriazole-4-sulfonamide.

What is the SMILES notation for PRQCNUWAFKZBNP-OUTSHDOLSA-N?

The canonical SMILES for PRQCNUWAFKZBNP-OUTSHDOLSA-N is CN([C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1)S(=O)(=O)c1cnn(C2CC2)n1.

What is the InChIKey of PRQCNUWAFKZBNP-OUTSHDOLSA-N?

The InChIKey is PRQCNUWAFKZBNP-OUTSHDOLSA-N. The full InChI is InChI=1S/C30H27F4N7O3S/c1-39(45(43,44)27-17-37-41(38-27)23-8-9-23)24-5-2-19-13-26-18(16-36-40(26)22-6-3-21(31)4-7-22)14-29(19,15-24)28(42)25-12-20(10-11-35-25)30(32,33)34/h3-4,6-7,10-13,16-17,23-24H,2,5,8-9,14-15H2,1H3/t24-,29-/m0/s1.

What are the key properties of PRQCNUWAFKZBNP-OUTSHDOLSA-N?

PRQCNUWAFKZBNP-OUTSHDOLSA-N has a molecular weight of 641.65 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for PRQCNUWAFKZBNP-OUTSHDOLSA-N is sourced from PubChem (CID 142455934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 142455934 — identifiers, structure, computed properties (public domain)

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