CTFKXNWUOQESJV-UHFFFAOYSA-N

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

C₂₃H₂₁F₂N₇O₄S — CID 135186619

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

IUPACN-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)SCCO3)n1

InChIInChI=1S/C23H21F2N7O4S/c1-30(2)19(33)12-31-11-15(28-22(34)14-10-27-32-5-3-4-26-21(14)32)20(29-31)13-8-17-18(37-7-6-35-17)9-16(13)36-23(24)25/h3-5,8-11,23H,6-7,12H2,1-2H3,(H,28,34)

InChIKeyCTFKXNWUOQESJV-UHFFFAOYSA-N

MW529.53 g/mol

LogP3.02

Rot. Bonds7

About CTFKXNWUOQESJV-UHFFFAOYSA-N

CTFKXNWUOQESJV-UHFFFAOYSA-N (PubChem CID 135186619) has the molecular formula C₂₃H₂₁F₂N₇O₄S and a molecular weight of 529.53 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name	CTFKXNWUOQESJV-UHFFFAOYSA-N
PubChem CID	135186619
Molecular Formula	C₂₃H₂₁F₂N₇O₄S
Molecular Weight	529.53 g/mol
Exact Mass	529.13
IUPAC Name	N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)SCCO3)n1
InChI	InChI=1S/C23H21F2N7O4S/c1-30(2)19(33)12-31-11-15(28-22(34)14-10-27-32-5-3-4-26-21(14)32)20(29-31)13-8-17-18(37-7-6-35-17)9-16(13)36-23(24)25/h3-5,8-11,23H,6-7,12H2,1-2H3,(H,28,34)
InChIKey	CTFKXNWUOQESJV-UHFFFAOYSA-N
XLogP	3.02
TPSA	115.88 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of CTFKXNWUOQESJV-UHFFFAOYSA-N (CID 135186619) is N-[3-[6-(difluoromethoxy)-2,3-dihydro-1,4-benzoxathiin-7-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for CTFKXNWUOQESJV-UHFFFAOYSA-N is CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)SCCO3)n1.

What is the InChIKey of CTFKXNWUOQESJV-UHFFFAOYSA-N?

The InChIKey is CTFKXNWUOQESJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O4S/c1-30(2)19(33)12-31-11-15(28-22(34)14-10-27-32-5-3-4-26-21(14)32)20(29-31)13-8-17-18(37-7-6-35-17)9-16(13)36-23(24)25/h3-5,8-11,23H,6-7,12H2,1-2H3,(H,28,34).

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

CTFKXNWUOQESJV-UHFFFAOYSA-N has a molecular weight of 529.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CTFKXNWUOQESJV-UHFFFAOYSA-N is sourced from PubChem (CID 135186619), 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 135186619 — 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.