N-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide

C18H22F3N3O4 — CID 90203914

IUPACN-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide
SMILESCC1(C(NC(=O)c2cc(O[C@@](C)(F)C(F)F)c(C3CC3)cn2)C(N)=O)COC1
InChIInChI=1S/C18H22F3N3O4/c1-17(7-27-8-17)13(14(22)25)24-15(26)11-5-12(28-18(2,21)16(19)20)10(6-23-11)9-3-4-9/h5-6,9,13,16H,3-4,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t13?,18-/m1/s1
InChIKeyIYLQEUBHXQYBAM-PQJIZZRHSA-N
MW401.39 g/mol
LogP1.91
Rot. Bonds8

About N-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide

N-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide (PubChem CID 90203914) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is N-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide
PubChem CID90203914
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC NameN-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide
SMILESCC1(C(NC(=O)c2cc(O[C@@](C)(F)C(F)F)c(C3CC3)cn2)C(N)=O)COC1
InChIInChI=1S/C18H22F3N3O4/c1-17(7-27-8-17)13(14(22)25)24-15(26)11-5-12(28-18(2,21)16(19)20)10(6-23-11)9-3-4-9/h5-6,9,13,16H,3-4,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t13?,18-/m1/s1
InChIKeyIYLQEUBHXQYBAM-PQJIZZRHSA-N
XLogP1.91
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide?
The IUPAC name of N-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide (CID 90203914) is N-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for N-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide?
The canonical SMILES for N-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide is CC1(C(NC(=O)c2cc(O[C@@](C)(F)C(F)F)c(C3CC3)cn2)C(N)=O)COC1.
What is the InChIKey of N-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide?
The InChIKey is IYLQEUBHXQYBAM-PQJIZZRHSA-N. The full InChI is InChI=1S/C18H22F3N3O4/c1-17(7-27-8-17)13(14(22)25)24-15(26)11-5-12(28-18(2,21)16(19)20)10(6-23-11)9-3-4-9/h5-6,9,13,16H,3-4,7-8H2,1-2H3,(H2,22,25)(H,24,26)/t13?,18-/m1/s1.
What are the key properties of N-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide?
N-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-methyloxetan-3-yl)-2-oxoethyl]-5-cyclopropyl-4-[(2S)-1,1,2-trifluoropropan-2-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 90203914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).