N-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C30H27F3N6O3 — CID 168929680

IUPACN-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc(N3CCOCC3)n2)ccn1
InChIInChI=1S/C30H27F3N6O3/c1-18-3-4-23(37-29(41)21-6-7-34-26(14-21)30(31,32)33)17-24(18)22-13-25(20-5-8-35-27(15-20)36-19(2)40)38-28(16-22)39-9-11-42-12-10-39/h3-8,13-17H,9-12H2,1-2H3,(H,37,41)(H,35,36,40)
InChIKeyNWZYLDMRCGZFNC-UHFFFAOYSA-N
MW576.58 g/mol
LogP5.58
Rot. Bonds6

About N-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 168929680) has the molecular formula C30H27F3N6O3 and a molecular weight of 576.58 g/mol. Its IUPAC name is N-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID168929680
Molecular FormulaC30H27F3N6O3
Molecular Weight576.58 g/mol
Exact Mass576.21
IUPAC NameN-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc(N3CCOCC3)n2)ccn1
InChIInChI=1S/C30H27F3N6O3/c1-18-3-4-23(37-29(41)21-6-7-34-26(14-21)30(31,32)33)17-24(18)22-13-25(20-5-8-35-27(15-20)36-19(2)40)38-28(16-22)39-9-11-42-12-10-39/h3-8,13-17H,9-12H2,1-2H3,(H,37,41)(H,35,36,40)
InChIKeyNWZYLDMRCGZFNC-UHFFFAOYSA-N
XLogP5.58
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 168929680) is N-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cc(N3CCOCC3)n2)ccn1.
What is the InChIKey of N-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is NWZYLDMRCGZFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O3/c1-18-3-4-23(37-29(41)21-6-7-34-26(14-21)30(31,32)33)17-24(18)22-13-25(20-5-8-35-27(15-20)36-19(2)40)38-28(16-22)39-9-11-42-12-10-39/h3-8,13-17H,9-12H2,1-2H3,(H,37,41)(H,35,36,40).
What are the key properties of N-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 576.58 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-acetamido-4-pyridinyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 168929680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).