N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide

C17H22FN3O5S — CID 90214982

IUPACN-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide
SMILESCC(CF)Oc1cc(C(=O)NC2(CC(N)=O)CS(=O)(=O)C2)ncc1C1CC1
InChIInChI=1S/C17H22FN3O5S/c1-10(6-18)26-14-4-13(20-7-12(14)11-2-3-11)16(23)21-17(5-15(19)22)8-27(24,25)9-17/h4,7,10-11H,2-3,5-6,8-9H2,1H3,(H2,19,22)(H,21,23)
InChIKeyNPIAKGYVHUCRPU-UHFFFAOYSA-N
MW399.44 g/mol
LogP0.47
Rot. Bonds8

About N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide

N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide (PubChem CID 90214982) has the molecular formula C17H22FN3O5S and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide
PubChem CID90214982
Molecular FormulaC17H22FN3O5S
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC NameN-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide
SMILESCC(CF)Oc1cc(C(=O)NC2(CC(N)=O)CS(=O)(=O)C2)ncc1C1CC1
InChIInChI=1S/C17H22FN3O5S/c1-10(6-18)26-14-4-13(20-7-12(14)11-2-3-11)16(23)21-17(5-15(19)22)8-27(24,25)9-17/h4,7,10-11H,2-3,5-6,8-9H2,1H3,(H2,19,22)(H,21,23)
InChIKeyNPIAKGYVHUCRPU-UHFFFAOYSA-N
XLogP0.47
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide?
The IUPAC name of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide (CID 90214982) is N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide is CC(CF)Oc1cc(C(=O)NC2(CC(N)=O)CS(=O)(=O)C2)ncc1C1CC1.
What is the InChIKey of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide?
The InChIKey is NPIAKGYVHUCRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O5S/c1-10(6-18)26-14-4-13(20-7-12(14)11-2-3-11)16(23)21-17(5-15(19)22)8-27(24,25)9-17/h4,7,10-11H,2-3,5-6,8-9H2,1H3,(H2,19,22)(H,21,23).
What are the key properties of N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide?
N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-2-oxoethyl)-1,1-dioxothietan-3-yl]-5-cyclopropyl-4-(1-fluoropropan-2-yloxy)pyridine-2-carboxamide is sourced from PubChem (CID 90214982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).