NXIWKVKEGODGND-UHFFFAOYSA-N

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

C₃₂H₃₃F₃N₆O₄ — CID 68799169

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

IUPACmethyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

SMILESCOC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1

InChIInChI=1S/C32H33F3N6O4/c1-18-5-8-22(14-25(18)30(43)38-23-11-21-13-27(31(44)45-4)39-28(21)36-15-23)37-29(42)19-6-7-20(26(12-19)32(33,34)35)16-41-10-9-24(17-41)40(2)3/h5-8,11-15,24H,9-10,16-17H2,1-4H3,(H,36,39)(H,37,42)(H,38,43)

InChIKeyNXIWKVKEGODGND-UHFFFAOYSA-N

MW622.65 g/mol

LogP5.32

Rot. Bonds8

About NXIWKVKEGODGND-UHFFFAOYSA-N

NXIWKVKEGODGND-UHFFFAOYSA-N (PubChem CID 68799169) has the molecular formula C₃₂H₃₃F₃N₆O₄ and a molecular weight of 622.65 g/mol. Its IUPAC name is methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name	NXIWKVKEGODGND-UHFFFAOYSA-N
PubChem CID	68799169
Molecular Formula	C₃₂H₃₃F₃N₆O₄
Molecular Weight	622.65 g/mol
Exact Mass	622.25
IUPAC Name	methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILES	COC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChI	InChI=1S/C32H33F3N6O4/c1-18-5-8-22(14-25(18)30(43)38-23-11-21-13-27(31(44)45-4)39-28(21)36-15-23)37-29(42)19-6-7-20(26(12-19)32(33,34)35)16-41-10-9-24(17-41)40(2)3/h5-8,11-15,24H,9-10,16-17H2,1-4H3,(H,36,39)(H,37,42)(H,38,43)
InChIKey	NXIWKVKEGODGND-UHFFFAOYSA-N
XLogP	5.32
TPSA	119.66 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of NXIWKVKEGODGND-UHFFFAOYSA-N (CID 68799169) is methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylbenzoyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

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

The canonical SMILES for NXIWKVKEGODGND-UHFFFAOYSA-N is COC(=O)c1cc2cc(NC(=O)c3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1.

What is the InChIKey of NXIWKVKEGODGND-UHFFFAOYSA-N?

The InChIKey is NXIWKVKEGODGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O4/c1-18-5-8-22(14-25(18)30(43)38-23-11-21-13-27(31(44)45-4)39-28(21)36-15-23)37-29(42)19-6-7-20(26(12-19)32(33,34)35)16-41-10-9-24(17-41)40(2)3/h5-8,11-15,24H,9-10,16-17H2,1-4H3,(H,36,39)(H,37,42)(H,38,43).

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

NXIWKVKEGODGND-UHFFFAOYSA-N has a molecular weight of 622.65 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for NXIWKVKEGODGND-UHFFFAOYSA-N is sourced from PubChem (CID 68799169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 68799169 — identifiers, structure, computed properties (public domain)

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