2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide

C31H28F3N5O4 — CID 16666481

IUPAC2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide
SMILESCc1ncc(NC(=O)c2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C31H28F3N5O4/c1-20-28(30(41)37-23-5-7-27(8-6-23)43-19-24-4-2-3-9-35-24)17-25(18-36-20)38-29(40)21-14-22(31(32,33)34)16-26(15-21)39-10-12-42-13-11-39/h2-9,14-18H,10-13,19H2,1H3,(H,37,41)(H,38,40)
InChIKeyNZBQZQBKDFVMMX-UHFFFAOYSA-N
MW591.59 g/mol
LogP5.72
Rot. Bonds8

About 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide

2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 16666481) has the molecular formula C31H28F3N5O4 and a molecular weight of 591.59 g/mol. Its IUPAC name is 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide
PubChem CID16666481
Molecular FormulaC31H28F3N5O4
Molecular Weight591.59 g/mol
Exact Mass591.21
IUPAC Name2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide
SMILESCc1ncc(NC(=O)c2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C31H28F3N5O4/c1-20-28(30(41)37-23-5-7-27(8-6-23)43-19-24-4-2-3-9-35-24)17-25(18-36-20)38-29(40)21-14-22(31(32,33)34)16-26(15-21)39-10-12-42-13-11-39/h2-9,14-18H,10-13,19H2,1H3,(H,37,41)(H,38,40)
InChIKeyNZBQZQBKDFVMMX-UHFFFAOYSA-N
XLogP5.72
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide (CID 16666481) is 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide is Cc1ncc(NC(=O)c2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is NZBQZQBKDFVMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O4/c1-20-28(30(41)37-23-5-7-27(8-6-23)43-19-24-4-2-3-9-35-24)17-25(18-36-20)38-29(40)21-14-22(31(32,33)34)16-26(15-21)39-10-12-42-13-11-39/h2-9,14-18H,10-13,19H2,1H3,(H,37,41)(H,38,40).
What are the key properties of 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide?
2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 591.59 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]-N-[4-(pyridin-2-ylmethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 16666481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).