N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C31H35F4N5O3 — CID 137377325

IUPACN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN1CCCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H35F4N5O3/c1-37-8-3-9-40(11-10-37)28-7-5-22(23-16-21(4-6-26(23)32)19-39-12-14-43-15-13-39)17-27(28)36-30(42)24-20-38(2)29(41)18-25(24)31(33,34)35/h4-7,16-18,20H,3,8-15,19H2,1-2H3,(H,36,42)
InChIKeyXYQKOKXWCZHAJW-UHFFFAOYSA-N
MW601.65 g/mol
LogP4.44
Rot. Bonds6

About N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137377325) has the molecular formula C31H35F4N5O3 and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137377325
Molecular FormulaC31H35F4N5O3
Molecular Weight601.65 g/mol
Exact Mass601.27
IUPAC NameN-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN1CCCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H35F4N5O3/c1-37-8-3-9-40(11-10-37)28-7-5-22(23-16-21(4-6-26(23)32)19-39-12-14-43-15-13-39)17-27(28)36-30(42)24-20-38(2)29(41)18-25(24)31(33,34)35/h4-7,16-18,20H,3,8-15,19H2,1-2H3,(H,36,42)
InChIKeyXYQKOKXWCZHAJW-UHFFFAOYSA-N
XLogP4.44
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.65
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-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-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137377325) is N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is CN1CCCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is XYQKOKXWCZHAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N5O3/c1-37-8-3-9-40(11-10-37)28-7-5-22(23-16-21(4-6-26(23)32)19-39-12-14-43-15-13-39)17-27(28)36-30(42)24-20-38(2)29(41)18-25(24)31(33,34)35/h4-7,16-18,20H,3,8-15,19H2,1-2H3,(H,36,42).
What are the key properties of N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 4.44, 6 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-(morpholin-4-ylmethyl)phenyl]-2-(4-methyl-1,4-diazepan-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137377325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).