tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate

C22H28FN5O4 — CID 143159583

IUPACtert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate
SMILESCOc1ccc2ncc(F)c(CCN3C/C(=C/NC(=O)OC(C)(C)C)[C@H](C(N)=O)C3)c2n1
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(30)26-9-13-11-28(12-15(13)20(24)29)8-7-14-16(23)10-25-17-5-6-18(31-4)27-19(14)17/h5-6,9-10,15H,7-8,11-12H2,1-4H3,(H2,24,29)(H,26,30)/b13-9-/t15-/m1/s1
InChIKeyOUCYLOOJBBHIKC-UZGISAJGSA-N
MW445.50 g/mol
LogP2.15
Rot. Bonds6

About tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate

tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate (PubChem CID 143159583) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate
PubChem CID143159583
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Nametert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate
SMILESCOc1ccc2ncc(F)c(CCN3C/C(=C/NC(=O)OC(C)(C)C)[C@H](C(N)=O)C3)c2n1
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(30)26-9-13-11-28(12-15(13)20(24)29)8-7-14-16(23)10-25-17-5-6-18(31-4)27-19(14)17/h5-6,9-10,15H,7-8,11-12H2,1-4H3,(H2,24,29)(H,26,30)/b13-9-/t15-/m1/s1
InChIKeyOUCYLOOJBBHIKC-UZGISAJGSA-N
XLogP2.15
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate 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-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane
CID 143178033
8-[2-(3-azabicyclo[3.2.0]heptan-3-yl)ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine
CID 143269696
1-[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]ethanamine
CID 70898198
(3aR,4R,6aS)-2-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011507
8-[2-[(3aR,6aS)-5-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine
CID 59011512
3-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-amine
CID 59130268
tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate
CID 70883923
benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid
CID 68576913
3-(aminomethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ol
CID 68576770
tert-butyl N-[3-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3-azabicyclo[4.1.0]heptan-6-yl]carbamate
CID 59776917
[2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87573780
(3S,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-[(naphthalen-2-ylmethylamino)methyl]pyrrolidin-3-ol
CID 44530217

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate (CID 143159583) is tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate is COc1ccc2ncc(F)c(CCN3C/C(=C/NC(=O)OC(C)(C)C)[C@H](C(N)=O)C3)c2n1.
What is the InChIKey of tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate?
The InChIKey is OUCYLOOJBBHIKC-UZGISAJGSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-22(2,3)32-21(30)26-9-13-11-28(12-15(13)20(24)29)8-7-14-16(23)10-25-17-5-6-18(31-4)27-19(14)17/h5-6,9-10,15H,7-8,11-12H2,1-4H3,(H2,24,29)(H,26,30)/b13-9-/t15-/m1/s1.
What are the key properties of tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate?
tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate has a molecular weight of 445.50 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate is sourced from PubChem (CID 143159583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).