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

C17H18ClF3N4O2 — CID 87479592

IUPACN-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESCn1c(=O)ccc2ncc(Cl)c(CCN3CC[C@@H](NC(=O)C(F)(F)F)C3)c21
InChIInChI=1S/C17H18ClF3N4O2/c1-24-14(26)3-2-13-15(24)11(12(18)8-22-13)5-7-25-6-4-10(9-25)23-16(27)17(19,20)21/h2-3,8,10H,4-7,9H2,1H3,(H,23,27)/t10-/m1/s1
InChIKeyBTTIKMXYTOFCSK-SNVBAGLBSA-N
MW402.80 g/mol
LogP1.88
Rot. Bonds4

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

N-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 87479592) has the molecular formula C17H18ClF3N4O2 and a molecular weight of 402.80 g/mol. Its IUPAC name is N-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
PubChem CID87479592
Molecular FormulaC17H18ClF3N4O2
Molecular Weight402.80 g/mol
Exact Mass402.11
IUPAC NameN-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESCn1c(=O)ccc2ncc(Cl)c(CCN3CC[C@@H](NC(=O)C(F)(F)F)C3)c21
InChIInChI=1S/C17H18ClF3N4O2/c1-24-14(26)3-2-13-15(24)11(12(18)8-22-13)5-7-25-6-4-10(9-25)23-16(27)17(19,20)21/h2-3,8,10H,4-7,9H2,1H3,(H,23,27)/t10-/m1/s1
InChIKeyBTTIKMXYTOFCSK-SNVBAGLBSA-N
XLogP1.88
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-[(5-Chloro-6-methyl-3-pyridinyl)methylamino]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 44194567
4-[(4-Amino-1-piperidinyl)methyl]-3,4-difluoro-4,5-dihydro-7H-pyrrolo[3,2,1-de]-1,5-naphthyridin-7-one
CID 23634204
1-[2-[4-[[4-Chloro-3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 44194844
3-[[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]methyl]-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 57707487
3-Amino-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 67130941
(3R)-3-amino-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 67134607
(3S)-3-amino-5-fluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 67350987
1-[2-[4-[(5-Chloro-6-ethyl-3-pyridinyl)methylamino]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 67996177
(3S)-3-[(4-aminopiperidin-1-yl)methyl]-3,5-difluoro-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 68482714
[4-[(3-Fluoro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)methylamino]cyclohexyl]carbamic acid
CID 68606024
8-[[(4-Aminocyclohexyl)amino]methyl]-7-fluoro-1-methyl-1,5-naphthyridin-2-one
CID 68618895
[2-[(3-Fluoro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)methylamino]cyclohexyl]carbamic acid
CID 68632388

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (CID 87479592) is N-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is Cn1c(=O)ccc2ncc(Cl)c(CCN3CC[C@@H](NC(=O)C(F)(F)F)C3)c21.
What is the InChIKey of N-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is BTTIKMXYTOFCSK-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2/c1-24-14(26)3-2-13-15(24)11(12(18)8-22-13)5-7-25-6-4-10(9-25)23-16(27)17(19,20)21/h2-3,8,10H,4-7,9H2,1H3,(H,23,27)/t10-/m1/s1.
What are the key properties of N-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
N-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 402.80 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[2-(3-chloro-5-methyl-6-oxo-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87479592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).