1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one

C22H25ClFN5O3 — CID 46846388

IUPAC1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncc(F)cc2n1CCN1CC[C@H](NCc2cnc(CO)c(Cl)c2)[C@H](O)C1
InChIInChI=1S/C22H25ClFN5O3/c23-16-7-14(10-26-19(16)13-30)9-25-18-3-4-28(12-21(18)31)5-6-29-20-8-15(24)11-27-17(20)1-2-22(29)32/h1-2,7-8,10-11,18,21,25,30-31H,3-6,9,12-13H2/t18-,21+/m0/s1
InChIKeyIBFIHPGBKKALPU-GHTZIAJQSA-N
MW461.93 g/mol
LogP1.30
Rot. Bonds7

About 1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one

1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one (PubChem CID 46846388) has the molecular formula C22H25ClFN5O3 and a molecular weight of 461.93 g/mol. Its IUPAC name is 1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
PubChem CID46846388
Molecular FormulaC22H25ClFN5O3
Molecular Weight461.93 g/mol
Exact Mass461.16
IUPAC Name1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
SMILESO=c1ccc2ncc(F)cc2n1CCN1CC[C@H](NCc2cnc(CO)c(Cl)c2)[C@H](O)C1
InChIInChI=1S/C22H25ClFN5O3/c23-16-7-14(10-26-19(16)13-30)9-25-18-3-4-28(12-21(18)31)5-6-29-20-8-15(24)11-27-17(20)1-2-22(29)32/h1-2,7-8,10-11,18,21,25,30-31H,3-6,9,12-13H2/t18-,21+/m0/s1
InChIKeyIBFIHPGBKKALPU-GHTZIAJQSA-N
XLogP1.30
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one with MolForge

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Related Compounds

[(3R,4R)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]carbamic acid
CID 68996430
1-[2-[(3S,4S)-4-[2-(3,4-dichlorophenyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 58579416
1-[2-[4-[2-(5-chloro-6-methyl-3-pyridinyl)ethyl]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 58579445
5-ethyl-3-fluoro-2-methylpyridine;7-fluoro-1-[2-(3-hydroxy-4-methylpiperidin-1-yl)ethyl]-1,5-naphthyridin-2-one
CID 143834335
7-fluoro-1-[2-[(3S,4S)-4-[2-(5-fluoro-6-methyl-3-pyridinyl)ethyl]-3-hydroxypiperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 58579383
1-[2-(4-aminopiperidin-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-one;1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 159025223
6-[2-[[(3R,4S)-1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]-3-hydroxypiperidin-4-yl]amino]ethyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 143612708
1-[2-(4-aminopiperidin-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-one;hydrochloride
CID 68927113
tert-butyl N-[(3S,4S)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamate
CID 68993144
1-[2-[4-[(2-bromo-1,3-thiazol-5-yl)methylamino]piperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one
CID 68854843
1-[2-[4-[(3,4-dichlorophenyl)methylamino]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;hydrochloride
CID 68856388
1-[2-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;dihydrochloride
CID 67498576

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The IUPAC name of 1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one (CID 46846388) is 1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one.
What is the SMILES notation for 1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The canonical SMILES for 1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one is O=c1ccc2ncc(F)cc2n1CCN1CC[C@H](NCc2cnc(CO)c(Cl)c2)[C@H](O)C1.
What is the InChIKey of 1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
The InChIKey is IBFIHPGBKKALPU-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H25ClFN5O3/c23-16-7-14(10-26-19(16)13-30)9-25-18-3-4-28(12-21(18)31)5-6-29-20-8-15(24)11-27-17(20)1-2-22(29)32/h1-2,7-8,10-11,18,21,25,30-31H,3-6,9,12-13H2/t18-,21+/m0/s1.
What are the key properties of 1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one?
1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one has a molecular weight of 461.93 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,4S)-4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-3-hydroxypiperidin-1-yl]ethyl]-7-fluoro-1,5-naphthyridin-2-one is sourced from PubChem (CID 46846388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).