N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide

C27H30FN3O4 — CID 134609575

IUPACN-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)F)c3)ccc2C)cc1C1(O)CCOC1
InChIInChI=1S/C27H30FN3O4/c1-5-35-25-22(27(33)9-11-34-16-27)12-19(15-30-25)21-14-20(7-6-17(21)2)31-24(32)18-8-10-29-23(13-18)26(3,4)28/h6-8,10,12-15,33H,5,9,11,16H2,1-4H3,(H,31,32)
InChIKeyVCMSTJFOYCZQFP-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.92
Rot. Bonds7

About N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide

N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide (PubChem CID 134609575) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
PubChem CID134609575
Molecular FormulaC27H30FN3O4
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC NameN-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)F)c3)ccc2C)cc1C1(O)CCOC1
InChIInChI=1S/C27H30FN3O4/c1-5-35-25-22(27(33)9-11-34-16-27)12-19(15-30-25)21-14-20(7-6-17(21)2)31-24(32)18-8-10-29-23(13-18)26(3,4)28/h6-8,10,12-15,33H,5,9,11,16H2,1-4H3,(H,31,32)
InChIKeyVCMSTJFOYCZQFP-UHFFFAOYSA-N
XLogP4.92
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide (CID 134609575) is N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide is CCOc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)F)c3)ccc2C)cc1C1(O)CCOC1.
What is the InChIKey of N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?
The InChIKey is VCMSTJFOYCZQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-5-35-25-22(27(33)9-11-34-16-27)12-19(15-30-25)21-14-20(7-6-17(21)2)31-24(32)18-8-10-29-23(13-18)26(3,4)28/h6-8,10,12-15,33H,5,9,11,16H2,1-4H3,(H,31,32).
What are the key properties of N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide?
N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide has a molecular weight of 479.55 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-ethoxy-5-(3-hydroxyoxolan-3-yl)-3-pyridinyl]-4-methylphenyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134609575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).