N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

C18H22F3N3O3 — CID 90205070

IUPACN-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESC[C@@](CC(N)=O)(NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)C1CC1
InChIInChI=1S/C18H22F3N3O3/c1-17(7-15(22)25,11-4-5-11)24-16(26)13-6-14(27-9-18(19,20)21)12(8-23-13)10-2-3-10/h6,8,10-11H,2-5,7,9H2,1H3,(H2,22,25)(H,24,26)/t17-/m0/s1
InChIKeyHWFRYNQHOHFLGR-KRWDZBQOSA-N
MW385.39 g/mol
LogP2.67
Rot. Bonds8

About N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide

N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (PubChem CID 90205070) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
PubChem CID90205070
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC NameN-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
SMILESC[C@@](CC(N)=O)(NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)C1CC1
InChIInChI=1S/C18H22F3N3O3/c1-17(7-15(22)25,11-4-5-11)24-16(26)13-6-14(27-9-18(19,20)21)12(8-23-13)10-2-3-10/h6,8,10-11H,2-5,7,9H2,1H3,(H2,22,25)(H,24,26)/t17-/m0/s1
InChIKeyHWFRYNQHOHFLGR-KRWDZBQOSA-N
XLogP2.67
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide (CID 90205070) is N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is C[C@@](CC(N)=O)(NC(=O)c1cc(OCC(F)(F)F)c(C2CC2)cn1)C1CC1.
What is the InChIKey of N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
The InChIKey is HWFRYNQHOHFLGR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-17(7-15(22)25,11-4-5-11)24-16(26)13-6-14(27-9-18(19,20)21)12(8-23-13)10-2-3-10/h6,8,10-11H,2-5,7,9H2,1H3,(H2,22,25)(H,24,26)/t17-/m0/s1.
What are the key properties of N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide?
N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide has a molecular weight of 385.39 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 90205070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).