N-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C29H25F4N5O3 — CID 168929636

IUPACN-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)c(F)cc3C)cc(OC(C)C)n2)ccn1
InChIInChI=1S/C29H25F4N5O3/c1-15(2)41-27-13-20(10-23(37-27)18-5-8-35-26(12-18)36-17(4)39)21-14-24(22(30)9-16(21)3)38-28(40)19-6-7-34-25(11-19)29(31,32)33/h5-15H,1-4H3,(H,38,40)(H,35,36,39)
InChIKeyIMGXCVNJOWBYPV-UHFFFAOYSA-N
MW567.54 g/mol
LogP6.67
Rot. Bonds7

About N-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 168929636) has the molecular formula C29H25F4N5O3 and a molecular weight of 567.54 g/mol. Its IUPAC name is N-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID168929636
Molecular FormulaC29H25F4N5O3
Molecular Weight567.54 g/mol
Exact Mass567.19
IUPAC NameN-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)c(F)cc3C)cc(OC(C)C)n2)ccn1
InChIInChI=1S/C29H25F4N5O3/c1-15(2)41-27-13-20(10-23(37-27)18-5-8-35-26(12-18)36-17(4)39)21-14-24(22(30)9-16(21)3)38-28(40)19-6-7-34-25(11-19)29(31,32)33/h5-15H,1-4H3,(H,38,40)(H,35,36,39)
InChIKeyIMGXCVNJOWBYPV-UHFFFAOYSA-N
XLogP6.67
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 168929636) is N-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CC(=O)Nc1cc(-c2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)c(F)cc3C)cc(OC(C)C)n2)ccn1.
What is the InChIKey of N-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is IMGXCVNJOWBYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N5O3/c1-15(2)41-27-13-20(10-23(37-27)18-5-8-35-26(12-18)36-17(4)39)21-14-24(22(30)9-16(21)3)38-28(40)19-6-7-34-25(11-19)29(31,32)33/h5-15H,1-4H3,(H,38,40)(H,35,36,39).
What are the key properties of N-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 567.54 g/mol, XLogP of 6.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-acetamido-4-pyridinyl)-6-propan-2-yloxy-4-pyridinyl]-2-fluoro-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 168929636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).