2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide

C31H28F3N5O3 — CID 16665292

IUPAC2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide
SMILESCc1ncc(NC(=O)c2cc(N3CCCC3)cc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C31H28F3N5O3/c1-20-28(30(41)37-23-7-9-27(10-8-23)42-19-24-6-2-3-11-35-24)17-25(18-36-20)38-29(40)21-14-22(31(32,33)34)16-26(15-21)39-12-4-5-13-39/h2-3,6-11,14-18H,4-5,12-13,19H2,1H3,(H,37,41)(H,38,40)
InChIKeyFQKRFUZXJFNZAB-UHFFFAOYSA-N
MW575.59 g/mol
LogP6.49
Rot. Bonds8

About 2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide

2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide (PubChem CID 16665292) has the molecular formula C31H28F3N5O3 and a molecular weight of 575.59 g/mol. Its IUPAC name is 2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide
PubChem CID16665292
Molecular FormulaC31H28F3N5O3
Molecular Weight575.59 g/mol
Exact Mass575.21
IUPAC Name2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide
SMILESCc1ncc(NC(=O)c2cc(N3CCCC3)cc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C31H28F3N5O3/c1-20-28(30(41)37-23-7-9-27(10-8-23)42-19-24-6-2-3-11-35-24)17-25(18-36-20)38-29(40)21-14-22(31(32,33)34)16-26(15-21)39-12-4-5-13-39/h2-3,6-11,14-18H,4-5,12-13,19H2,1H3,(H,37,41)(H,38,40)
InChIKeyFQKRFUZXJFNZAB-UHFFFAOYSA-N
XLogP6.49
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide?
The IUPAC name of 2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide (CID 16665292) is 2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide is Cc1ncc(NC(=O)c2cc(N3CCCC3)cc(C(F)(F)F)c2)cc1C(=O)Nc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide?
The InChIKey is FQKRFUZXJFNZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O3/c1-20-28(30(41)37-23-7-9-27(10-8-23)42-19-24-6-2-3-11-35-24)17-25(18-36-20)38-29(40)21-14-22(31(32,33)34)16-26(15-21)39-12-4-5-13-39/h2-3,6-11,14-18H,4-5,12-13,19H2,1H3,(H,37,41)(H,38,40).
What are the key properties of 2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide?
2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide has a molecular weight of 575.59 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(pyridin-2-ylmethoxy)phenyl]-5-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)benzoyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 16665292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).