GLIRSYAVOPKBET-WENCNXQZSA-N

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

C₃₃H₃₅F₃N₆O₄ — CID 11635942

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

IUPACN-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide

SMILESC[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)C(=O)C1)C(=O)Nc1cc(CN(C)C)ccc1OC(F)F

InChIInChI=1S/C33H35F3N6O4/c1-20(25-17-37-26-7-5-4-6-24(25)26)30(31(44)38-27-16-21(18-40(2)3)8-13-28(27)46-32(35)36)39-33(45)41-14-15-42(29(43)19-41)23-11-9-22(34)10-12-23/h4-13,16-17,20,30,32,37H,14-15,18-19H2,1-3H3,(H,38,44)(H,39,45)/t20-,30+/m0/s1

InChIKeyGLIRSYAVOPKBET-WENCNXQZSA-N

MW636.68 g/mol

LogP5.14

Rot. Bonds10

About GLIRSYAVOPKBET-WENCNXQZSA-N

GLIRSYAVOPKBET-WENCNXQZSA-N (PubChem CID 11635942) has the molecular formula C₃₃H₃₅F₃N₆O₄ and a molecular weight of 636.68 g/mol. Its IUPAC name is N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name	GLIRSYAVOPKBET-WENCNXQZSA-N
PubChem CID	11635942
Molecular Formula	C₃₃H₃₅F₃N₆O₄
Molecular Weight	636.68 g/mol
Exact Mass	636.27
IUPAC Name	N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
SMILES	C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)C(=O)C1)C(=O)Nc1cc(CN(C)C)ccc1OC(F)F
InChI	InChI=1S/C33H35F3N6O4/c1-20(25-17-37-26-7-5-4-6-24(25)26)30(31(44)38-27-16-21(18-40(2)3)8-13-28(27)46-32(35)36)39-33(45)41-14-15-42(29(43)19-41)23-11-9-22(34)10-12-23/h4-13,16-17,20,30,32,37H,14-15,18-19H2,1-3H3,(H,38,44)(H,39,45)/t20-,30+/m0/s1
InChIKey	GLIRSYAVOPKBET-WENCNXQZSA-N
XLogP	5.14
TPSA	110.01 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of GLIRSYAVOPKBET-WENCNXQZSA-N?

The IUPAC name of GLIRSYAVOPKBET-WENCNXQZSA-N (CID 11635942) is N-[(2R,3S)-1-[2-(difluoromethoxy)-5-[(dimethylamino)methyl]anilino]-3-(1H-indol-3-yl)-1-oxobutan-2-yl]-4-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide.

What is the SMILES notation for GLIRSYAVOPKBET-WENCNXQZSA-N?

The canonical SMILES for GLIRSYAVOPKBET-WENCNXQZSA-N is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(c2ccc(F)cc2)C(=O)C1)C(=O)Nc1cc(CN(C)C)ccc1OC(F)F.

What is the InChIKey of GLIRSYAVOPKBET-WENCNXQZSA-N?

The InChIKey is GLIRSYAVOPKBET-WENCNXQZSA-N. The full InChI is InChI=1S/C33H35F3N6O4/c1-20(25-17-37-26-7-5-4-6-24(25)26)30(31(44)38-27-16-21(18-40(2)3)8-13-28(27)46-32(35)36)39-33(45)41-14-15-42(29(43)19-41)23-11-9-22(34)10-12-23/h4-13,16-17,20,30,32,37H,14-15,18-19H2,1-3H3,(H,38,44)(H,39,45)/t20-,30+/m0/s1.

What are the key properties of GLIRSYAVOPKBET-WENCNXQZSA-N?

GLIRSYAVOPKBET-WENCNXQZSA-N has a molecular weight of 636.68 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for GLIRSYAVOPKBET-WENCNXQZSA-N is sourced from PubChem (CID 11635942), 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 11635942 — identifiers, structure, computed properties (public domain)

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