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

C30H34F4N8O3 — CID 59013791

IUPACN-[2-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(C(F)(F)F)ccc4F)CC3)ccn2)CC1
InChIInChI=1S/C30H34F4N8O3/c1-39-9-11-40(12-10-39)19-27(43)38-26-17-21(6-8-35-26)20-45-25-3-2-7-36-28(25)41-13-15-42(16-14-41)29(44)37-24-18-22(30(32,33)34)4-5-23(24)31/h2-8,17-18H,9-16,19-20H2,1H3,(H,37,44)(H,35,38,43)
InChIKeyAAHXFBNIXRNUGN-UHFFFAOYSA-N
MW630.65 g/mol
LogP3.75
Rot. Bonds8

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

N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 59013791) has the molecular formula C30H34F4N8O3 and a molecular weight of 630.65 g/mol. Its IUPAC name is N-[2-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-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID59013791
Molecular FormulaC30H34F4N8O3
Molecular Weight630.65 g/mol
Exact Mass630.27
IUPAC NameN-[2-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(C(F)(F)F)ccc4F)CC3)ccn2)CC1
InChIInChI=1S/C30H34F4N8O3/c1-39-9-11-40(12-10-39)19-27(43)38-26-17-21(6-8-35-26)20-45-25-3-2-7-36-28(25)41-13-15-42(16-14-41)29(44)37-24-18-22(30(32,33)34)4-5-23(24)31/h2-8,17-18H,9-16,19-20H2,1H3,(H,37,44)(H,35,38,43)
InChIKeyAAHXFBNIXRNUGN-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

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Frequently Asked Questions

What is the IUPAC name of N-[2-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-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide (CID 59013791) is N-[2-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-[2-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-[2-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(C(F)(F)F)ccc4F)CC3)ccn2)CC1.
What is the InChIKey of N-[2-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 AAHXFBNIXRNUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N8O3/c1-39-9-11-40(12-10-39)19-27(43)38-26-17-21(6-8-35-26)20-45-25-3-2-7-36-28(25)41-13-15-42(16-14-41)29(44)37-24-18-22(30(32,33)34)4-5-23(24)31/h2-8,17-18H,9-16,19-20H2,1H3,(H,37,44)(H,35,38,43).
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
N-[2-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-[2-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 59013791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).