N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide

C30H34F4N8O3 — CID 10416564

IUPACN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide
SMILESCN1CCN(CC(=O)Nc2cc(COc3cccnc3N3CCN(C(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)ccn2)CC1
InChIInChI=1S/C30H34F4N8O3/c1-39-7-9-40(10-8-39)19-27(43)38-26-15-21(4-6-35-26)20-45-25-3-2-5-36-28(25)41-11-13-42(14-12-41)29(44)37-24-17-22(30(32,33)34)16-23(31)18-24/h2-6,15-18H,7-14,19-20H2,1H3,(H,37,44)(H,35,38,43)
InChIKeyMEGKGJXYNJPCNS-UHFFFAOYSA-N
MW630.65 g/mol
LogP3.75
Rot. Bonds8

About N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide

N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 10416564) has the molecular formula C30H34F4N8O3 and a molecular weight of 630.65 g/mol. Its IUPAC name is N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID10416564
Molecular FormulaC30H34F4N8O3
Molecular Weight630.65 g/mol
Exact Mass630.27
IUPAC NameN-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide
SMILESCN1CCN(CC(=O)Nc2cc(COc3cccnc3N3CCN(C(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)ccn2)CC1
InChIInChI=1S/C30H34F4N8O3/c1-39-7-9-40(10-8-39)19-27(43)38-26-15-21(4-6-35-26)20-45-25-3-2-5-36-28(25)41-11-13-42(14-12-41)29(44)37-24-17-22(30(32,33)34)16-23(31)18-24/h2-6,15-18H,7-14,19-20H2,1H3,(H,37,44)(H,35,38,43)
InChIKeyMEGKGJXYNJPCNS-UHFFFAOYSA-N
XLogP3.75
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.65
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide (CID 10416564) is N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide is CN1CCN(CC(=O)Nc2cc(COc3cccnc3N3CCN(C(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)ccn2)CC1.
What is the InChIKey of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is MEGKGJXYNJPCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N8O3/c1-39-7-9-40(10-8-39)19-27(43)38-26-15-21(4-6-35-26)20-45-25-3-2-5-36-28(25)41-11-13-42(14-12-41)29(44)37-24-17-22(30(32,33)34)16-23(31)18-24/h2-6,15-18H,7-14,19-20H2,1H3,(H,37,44)(H,35,38,43).
What are the key properties of N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 630.65 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 10416564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).