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

C30H33ClF4N8O3 — CID 59013923

IUPACN-[3-chloro-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)cc(Cl)c4F)CC3)ccn2)CC1
InChIInChI=1S/C30H33ClF4N8O3/c1-40-7-9-41(10-8-40)18-26(44)39-25-15-20(4-6-36-25)19-46-24-3-2-5-37-28(24)42-11-13-43(14-12-42)29(45)38-23-17-21(30(33,34)35)16-22(31)27(23)32/h2-6,15-17H,7-14,18-19H2,1H3,(H,38,45)(H,36,39,44)
InChIKeyZKTKSMNYMVYDCP-UHFFFAOYSA-N
MW665.09 g/mol
LogP4.41
Rot. Bonds8

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

N-[3-chloro-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 59013923) has the molecular formula C30H33ClF4N8O3 and a molecular weight of 665.09 g/mol. Its IUPAC name is N-[3-chloro-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-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide
PubChem CID59013923
Molecular FormulaC30H33ClF4N8O3
Molecular Weight665.09 g/mol
Exact Mass664.23
IUPAC NameN-[3-chloro-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)cc(Cl)c4F)CC3)ccn2)CC1
InChIInChI=1S/C30H33ClF4N8O3/c1-40-7-9-41(10-8-40)18-26(44)39-25-15-20(4-6-36-25)19-46-24-3-2-5-37-28(24)42-11-13-43(14-12-42)29(45)38-23-17-21(30(33,34)35)16-22(31)27(23)32/h2-6,15-17H,7-14,18-19H2,1H3,(H,38,45)(H,36,39,44)
InChIKeyZKTKSMNYMVYDCP-UHFFFAOYSA-N
XLogP4.41
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.09
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-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-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide (CID 59013923) is N-[3-chloro-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-[3-chloro-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-[3-chloro-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)cc(Cl)c4F)CC3)ccn2)CC1.
What is the InChIKey of N-[3-chloro-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 ZKTKSMNYMVYDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF4N8O3/c1-40-7-9-41(10-8-40)18-26(44)39-25-15-20(4-6-36-25)19-46-24-3-2-5-37-28(24)42-11-13-43(14-12-42)29(45)38-23-17-21(30(33,34)35)16-22(31)27(23)32/h2-6,15-17H,7-14,18-19H2,1H3,(H,38,45)(H,36,39,44).
What are the key properties of N-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-4-[3-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methoxy]-2-pyridinyl]piperazine-1-carboxamide?
N-[3-chloro-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 665.09 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-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 59013923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).