2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

C27H27FN4O3 — CID 134609363

IUPAC2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1C1(CF)COC1
InChIInChI=1S/C27H27FN4O3/c1-17-5-6-20(32-24(33)18-7-8-30-23(10-18)26(2,3)14-29)11-21(17)19-9-22(25(34-4)31-12-19)27(13-28)15-35-16-27/h5-12H,13,15-16H2,1-4H3,(H,32,33)
InChIKeyNRJWTGFPQAYOOI-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.75
Rot. Bonds7

About 2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 134609363) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
PubChem CID134609363
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
SMILESCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1C1(CF)COC1
InChIInChI=1S/C27H27FN4O3/c1-17-5-6-20(32-24(33)18-7-8-30-23(10-18)26(2,3)14-29)11-21(17)19-9-22(25(34-4)31-12-19)27(13-28)15-35-16-27/h5-12H,13,15-16H2,1-4H3,(H,32,33)
InChIKeyNRJWTGFPQAYOOI-UHFFFAOYSA-N
XLogP4.75
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide (CID 134609363) is 2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is COc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)ccc2C)cc1C1(CF)COC1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is NRJWTGFPQAYOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-17-5-6-20(32-24(33)18-7-8-30-23(10-18)26(2,3)14-29)11-21(17)19-9-22(25(34-4)31-12-19)27(13-28)15-35-16-27/h5-12H,13,15-16H2,1-4H3,(H,32,33).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[3-[5-[3-(fluoromethyl)oxetan-3-yl]-6-methoxy-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 134609363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).