N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

C31H33F4N5O3 — CID 137376318

IUPACN-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4C5COCC4C5)ccc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C31H33F4N5O3/c1-38-7-9-39(10-8-38)28-6-4-20(23-11-19(3-5-26(23)32)16-40-21-13-22(40)18-43-17-21)12-27(28)37-30(41)24-15-36-29(42-2)14-25(24)31(33,34)35/h3-6,11-12,14-15,21-22H,7-10,13,16-18H2,1-2H3,(H,37,41)
InChIKeyKWJLATYORDQAOJ-UHFFFAOYSA-N
MW599.63 g/mol
LogP4.89
Rot. Bonds7

About N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137376318) has the molecular formula C31H33F4N5O3 and a molecular weight of 599.63 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137376318
Molecular FormulaC31H33F4N5O3
Molecular Weight599.63 g/mol
Exact Mass599.25
IUPAC NameN-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4C5COCC4C5)ccc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C31H33F4N5O3/c1-38-7-9-39(10-8-38)28-6-4-20(23-11-19(3-5-26(23)32)16-40-21-13-22(40)18-43-17-21)12-27(28)37-30(41)24-15-36-29(42-2)14-25(24)31(33,34)35/h3-6,11-12,14-15,21-22H,7-10,13,16-18H2,1-2H3,(H,37,41)
InChIKeyKWJLATYORDQAOJ-UHFFFAOYSA-N
XLogP4.89
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137376318) is N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4C5COCC4C5)ccc3F)ccc2N2CCN(C)CC2)cn1.
What is the InChIKey of N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is KWJLATYORDQAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N5O3/c1-38-7-9-39(10-8-38)28-6-4-20(23-11-19(3-5-26(23)32)16-40-21-13-22(40)18-43-17-21)12-27(28)37-30(41)24-15-36-29(42-2)14-25(24)31(33,34)35/h3-6,11-12,14-15,21-22H,7-10,13,16-18H2,1-2H3,(H,37,41).
What are the key properties of N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 599.63 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-fluoro-5-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137376318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).