N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide

C19H20F3N5O3 — CID 86646249

IUPACN-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCn1c(=O)ccc2ncc(C#N)c(CCN3C[C@H](CNC(=O)C(F)(F)F)[C@H](O)C3)c21
InChIInChI=1S/C19H20F3N5O3/c1-26-16(29)3-2-14-17(26)13(11(6-23)7-24-14)4-5-27-9-12(15(28)10-27)8-25-18(30)19(20,21)22/h2-3,7,12,15,28H,4-5,8-10H2,1H3,(H,25,30)/t12-,15+/m0/s1
InChIKeySUPFBKAINROODC-SWLSCSKDSA-N
MW423.40 g/mol
LogP0.32
Rot. Bonds5

About N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide

N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 86646249) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID86646249
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC NameN-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCn1c(=O)ccc2ncc(C#N)c(CCN3C[C@H](CNC(=O)C(F)(F)F)[C@H](O)C3)c21
InChIInChI=1S/C19H20F3N5O3/c1-26-16(29)3-2-14-17(26)13(11(6-23)7-24-14)4-5-27-9-12(15(28)10-27)8-25-18(30)19(20,21)22/h2-3,7,12,15,28H,4-5,8-10H2,1H3,(H,25,30)/t12-,15+/m0/s1
InChIKeySUPFBKAINROODC-SWLSCSKDSA-N
XLogP0.32
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[(3S,4R)-1-[(5-fluoro-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]-4-hydroxypiperidin-3-yl]methyl]carbamate
CID 57707456
3-[[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 57707470
3-[[(2S)-2-(aminomethyl)morpholin-4-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 57707476
3-[[(3S,4R)-3-(aminomethyl)-4-hydroxypiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 57707491
4-{[cis-3-(aminomethyl)-4-hydroxy-1-piperidinyl]methyl}-3-fluoro-4,5-dihydro-7H-pyrrolo[3,2,1-de]-1,5-naphthyridin-7-one
CID 68684423
Racemic 4-{[(3S,4R)-4-amino-3-hydroxy-1-piperidinyl]methyl}-3-fluoro-4,5-dihydro-7H-pyrrolo[3,2,1-de]-1,5-naphthyridin-7-one
CID 68684481
4-{[(3R,4S)-4-amino-3-hydroxy-1-piperidinyl]methyl}-3-fluoro-4,5-dihydro-7H-pyrrolo[3,2,1-de]-1,5-naphthyridin-7-one
CID 68686175
6-{[(3S,4S)-3-(Aminomethyl)-4-hydroxy-1-pyrrolidinyl]methyl}-3-fluoro-5,6-dihydro-4H,8H-pyrido[3,2,1-de]-1,5-naphthyridin-8-one
CID 68709206
[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid
CID 68714003
1-{2-[(3S,4S)-3-(aminomethyl)-4-hydroxy-1-pyrrolidinyl]ethyl}-7-fluoro-1,5-naphthyridin-2(1H)-one
CID 68809816
[(3S,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylcarbamic acid
CID 68816839
tert-butyl N-[[(3S,4S)-1-[(8-fluoro-2-oxo-1,6-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-12-yl)methyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate
CID 69089674

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide (CID 86646249) is N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide is Cn1c(=O)ccc2ncc(C#N)c(CCN3C[C@H](CNC(=O)C(F)(F)F)[C@H](O)C3)c21.
What is the InChIKey of N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is SUPFBKAINROODC-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-26-16(29)3-2-14-17(26)13(11(6-23)7-24-14)4-5-27-9-12(15(28)10-27)8-25-18(30)19(20,21)22/h2-3,7,12,15,28H,4-5,8-10H2,1H3,(H,25,30)/t12-,15+/m0/s1.
What are the key properties of N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 423.40 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-1-[2-(3-cyano-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86646249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).