N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide

C30H37F3N6O2 — CID 70964852

IUPACN-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
SMILESCc1cc(C(CNC(=O)c2cccc3nc(N4CCN(C(C)C)CC4)ccc23)N2CCOCC2)cnc1C(F)(F)F
InChIInChI=1S/C30H37F3N6O2/c1-20(2)37-9-11-39(12-10-37)27-8-7-23-24(5-4-6-25(23)36-27)29(40)35-19-26(38-13-15-41-16-14-38)22-17-21(3)28(34-18-22)30(31,32)33/h4-8,17-18,20,26H,9-16,19H2,1-3H3,(H,35,40)
InChIKeyZMRJNMNTHXMNDQ-UHFFFAOYSA-N
MW570.66 g/mol
LogP4.29
Rot. Bonds7

About N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide

N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide (PubChem CID 70964852) has the molecular formula C30H37F3N6O2 and a molecular weight of 570.66 g/mol. Its IUPAC name is N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
PubChem CID70964852
Molecular FormulaC30H37F3N6O2
Molecular Weight570.66 g/mol
Exact Mass570.29
IUPAC NameN-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
SMILESCc1cc(C(CNC(=O)c2cccc3nc(N4CCN(C(C)C)CC4)ccc23)N2CCOCC2)cnc1C(F)(F)F
InChIInChI=1S/C30H37F3N6O2/c1-20(2)37-9-11-39(12-10-37)27-8-7-23-24(5-4-6-25(23)36-27)29(40)35-19-26(38-13-15-41-16-14-38)22-17-21(3)28(34-18-22)30(31,32)33/h4-8,17-18,20,26H,9-16,19H2,1-3H3,(H,35,40)
InChIKeyZMRJNMNTHXMNDQ-UHFFFAOYSA-N
XLogP4.29
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide?
The IUPAC name of N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide (CID 70964852) is N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide.
What is the SMILES notation for N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide?
The canonical SMILES for N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide is Cc1cc(C(CNC(=O)c2cccc3nc(N4CCN(C(C)C)CC4)ccc23)N2CCOCC2)cnc1C(F)(F)F.
What is the InChIKey of N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide?
The InChIKey is ZMRJNMNTHXMNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N6O2/c1-20(2)37-9-11-39(12-10-37)27-8-7-23-24(5-4-6-25(23)36-27)29(40)35-19-26(38-13-15-41-16-14-38)22-17-21(3)28(34-18-22)30(31,32)33/h4-8,17-18,20,26H,9-16,19H2,1-3H3,(H,35,40).
What are the key properties of N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide?
N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide has a molecular weight of 570.66 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide is sourced from PubChem (CID 70964852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).