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

C18H20ClF3N4O3 — CID 86646240

IUPACN-[[(3S,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCn1c(=O)ccc2ncc(Cl)c(CCN3C[C@H](CNC(=O)C(F)(F)F)[C@H](O)C3)c21
InChIInChI=1S/C18H20ClF3N4O3/c1-25-15(28)3-2-13-16(25)11(12(19)7-23-13)4-5-26-8-10(14(27)9-26)6-24-17(29)18(20,21)22/h2-3,7,10,14,27H,4-6,8-9H2,1H3,(H,24,29)/t10-,14+/m0/s1
InChIKeyYTMKUGOAKXRSHA-IINYFYTJSA-N
MW432.83 g/mol
LogP1.10
Rot. Bonds5

About N-[[(3S,4S)-1-[2-(3-chloro-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-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 86646240) has the molecular formula C18H20ClF3N4O3 and a molecular weight of 432.83 g/mol. Its IUPAC name is N-[[(3S,4S)-1-[2-(3-chloro-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-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID86646240
Molecular FormulaC18H20ClF3N4O3
Molecular Weight432.83 g/mol
Exact Mass432.12
IUPAC NameN-[[(3S,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCn1c(=O)ccc2ncc(Cl)c(CCN3C[C@H](CNC(=O)C(F)(F)F)[C@H](O)C3)c21
InChIInChI=1S/C18H20ClF3N4O3/c1-25-15(28)3-2-13-16(25)11(12(19)7-23-13)4-5-26-8-10(14(27)9-26)6-24-17(29)18(20,21)22/h2-3,7,10,14,27H,4-6,8-9H2,1H3,(H,24,29)/t10-,14+/m0/s1
InChIKeyYTMKUGOAKXRSHA-IINYFYTJSA-N
XLogP1.10
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-[2-[(3R,4S)-4-[(5-chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 67996323
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
3-[[(4R)-3-amino-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 70883905
1-[2-[4-[(5-Chloro-6-methyl-3-pyridinyl)methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 77394099
N-({(3R,4R)-1-[2-(3-chloro-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridin-4-yl)ethyl]-4-hydroxy-3-pyrrolidinyl}methyl)-2,2,2-trifluoroacetamide
CID 86646244
N-({(3S,4S)-1-[2-(3-Cyano-5-methyl-6-oxo-5,6-dihydro-1,5-naphthyridin-4-yl)ethyl]-4-hydroxy-3-pyrrolidinyl}methyl)-2,2,2-trifluoroacetamide
CID 86646249

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-1-[2-(3-chloro-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-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide (CID 86646240) is N-[[(3S,4S)-1-[2-(3-chloro-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-chloro-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-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide is Cn1c(=O)ccc2ncc(Cl)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-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is YTMKUGOAKXRSHA-IINYFYTJSA-N. The full InChI is InChI=1S/C18H20ClF3N4O3/c1-25-15(28)3-2-13-16(25)11(12(19)7-23-13)4-5-26-8-10(14(27)9-26)6-24-17(29)18(20,21)22/h2-3,7,10,14,27H,4-6,8-9H2,1H3,(H,24,29)/t10-,14+/m0/s1.
What are the key properties of N-[[(3S,4S)-1-[2-(3-chloro-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-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 432.83 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86646240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).