6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C27H29F3N4O4 — CID 134609624

IUPAC6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3cc(C(F)(F)F)cc(C(C)(C)N)n3)ccc2C)cc1C1(O)COC1
InChIInChI=1S/C27H29F3N4O4/c1-5-38-24-20(26(36)13-37-14-26)8-16(12-32-24)19-11-18(7-6-15(19)2)33-23(35)21-9-17(27(28,29)30)10-22(34-21)25(3,4)31/h6-12,36H,5,13-14,31H2,1-4H3,(H,33,35)
InChIKeyKWVFWGQILDSEBY-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.53
Rot. Bonds7

About 6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 134609624) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID134609624
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC Name6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1ncc(-c2cc(NC(=O)c3cc(C(F)(F)F)cc(C(C)(C)N)n3)ccc2C)cc1C1(O)COC1
InChIInChI=1S/C27H29F3N4O4/c1-5-38-24-20(26(36)13-37-14-26)8-16(12-32-24)19-11-18(7-6-15(19)2)33-23(35)21-9-17(27(28,29)30)10-22(34-21)25(3,4)31/h6-12,36H,5,13-14,31H2,1-4H3,(H,33,35)
InChIKeyKWVFWGQILDSEBY-UHFFFAOYSA-N
XLogP4.53
TPSA119.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 134609624) is 6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is CCOc1ncc(-c2cc(NC(=O)c3cc(C(F)(F)F)cc(C(C)(C)N)n3)ccc2C)cc1C1(O)COC1.
What is the InChIKey of 6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is KWVFWGQILDSEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c1-5-38-24-20(26(36)13-37-14-26)8-16(12-32-24)19-11-18(7-6-15(19)2)33-23(35)21-9-17(27(28,29)30)10-22(34-21)25(3,4)31/h6-12,36H,5,13-14,31H2,1-4H3,(H,33,35).
What are the key properties of 6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopropan-2-yl)-N-[3-[6-ethoxy-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 134609624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).