tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate

C25H29FN2O6 — CID 142503745

IUPACtert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3c2OCC3)cc1F
InChIInChI=1S/C25H29FN2O6/c1-25(2,3)34-24(31)16-5-4-14(11-17(16)26)10-15-12-20(27-19-7-9-33-22(15)19)23(30)28-18-6-8-32-13-21(18)29/h4-5,11-12,18,21,29H,6-10,13H2,1-3H3,(H,28,30)/t18-,21-/m0/s1
InChIKeyYNFJCKRTUCJMDX-RXVVDRJESA-N
MW472.51 g/mol
LogP2.58
Rot. Bonds5

About tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate

tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate (PubChem CID 142503745) has the molecular formula C25H29FN2O6 and a molecular weight of 472.51 g/mol. Its IUPAC name is tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate
PubChem CID142503745
Molecular FormulaC25H29FN2O6
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Nametert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3c2OCC3)cc1F
InChIInChI=1S/C25H29FN2O6/c1-25(2,3)34-24(31)16-5-4-14(11-17(16)26)10-15-12-20(27-19-7-9-33-22(15)19)23(30)28-18-6-8-32-13-21(18)29/h4-5,11-12,18,21,29H,6-10,13H2,1-3H3,(H,28,30)/t18-,21-/m0/s1
InChIKeyYNFJCKRTUCJMDX-RXVVDRJESA-N
XLogP2.58
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate 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

7-[(3-fluoro-4-propanoylphenyl)methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 159519035
7-[[4-(cyclopentylmethylcarbamoyl)-3-fluorophenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 146499960
7-[[3-fluoro-4-[2-(4-hydroxyphenyl)acetyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 160882252
S-propan-2-yl 4-[2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]phenyl]-4-oxobutanethioate
CID 160828907
7-[(3-fluoro-4-methylphenyl)methyl]-N-(oxan-4-yl)-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 146549623
N-[(3R,4S)-3-hydroxyoxan-4-yl]-7-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-2,3-dihydrofuro[3,2-b]pyridine-5-carboxamide
CID 142503659
7-[[3-fluoro-4-[4-[(2-methylpropan-2-yl)oxy]butanoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
CID 163420240
7-[[3-fluoro-4-[2-(trifluoromethoxy)ethylcarbamoyl]phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1-benzofuran-5-carboxamide
CID 156758750
5,8-difluoro-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-[(6-methoxy-3-pyridinyl)methyl]quinoline-2-carboxamide
CID 53307815
N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-(imidazo[1,2-a]pyridin-7-ylmethyl)-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 54767683
4-[[6-(5-fluoro-3-pyridinyl)-3-pyridinyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-5,6,7,8-tetrahydroquinoline-2-carboxamide
CID 54768007
7-[[3-fluoro-4-(4-methoxybutanoyl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]-4-methoxy-2,3-dihydro-1H-indene-5-carboxamide
CID 163797065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate?
The IUPAC name of tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate (CID 142503745) is tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(Cc2cc(C(=O)N[C@H]3CCOC[C@@H]3O)nc3c2OCC3)cc1F.
What is the InChIKey of tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate?
The InChIKey is YNFJCKRTUCJMDX-RXVVDRJESA-N. The full InChI is InChI=1S/C25H29FN2O6/c1-25(2,3)34-24(31)16-5-4-14(11-17(16)26)10-15-12-20(27-19-7-9-33-22(15)19)23(30)28-18-6-8-32-13-21(18)29/h4-5,11-12,18,21,29H,6-10,13H2,1-3H3,(H,28,30)/t18-,21-/m0/s1.
What are the key properties of tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate?
tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate has a molecular weight of 472.51 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-4-[[5-[[(3R,4S)-3-hydroxyoxan-4-yl]carbamoyl]-2,3-dihydrofuro[3,2-b]pyridin-7-yl]methyl]benzoate is sourced from PubChem (CID 142503745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).