N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide

C20H18ClFN4O6 — CID 130391279

IUPACN-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide
SMILESCOc1ccc(F)c(C(=O)Nc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c1
InChIInChI=1S/C20H18ClFN4O6/c1-29-8-2-3-11(22)9(4-8)19(28)25-17-10(21)5-12-18(24-17)26-20(23-12)32-14-7-31-15-13(27)6-30-16(14)15/h2-5,13-16,27H,6-7H2,1H3,(H2,23,24,25,26,28)/t13-,14-,15-,16-/m1/s1
InChIKeyQEESYLOJUUSAFI-KLHDSHLOSA-N
MW464.84 g/mol
LogP1.92
Rot. Bonds5

About N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide

N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide (PubChem CID 130391279) has the molecular formula C20H18ClFN4O6 and a molecular weight of 464.84 g/mol. Its IUPAC name is N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide
PubChem CID130391279
Molecular FormulaC20H18ClFN4O6
Molecular Weight464.84 g/mol
Exact Mass464.09
IUPAC NameN-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide
SMILESCOc1ccc(F)c(C(=O)Nc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c1
InChIInChI=1S/C20H18ClFN4O6/c1-29-8-2-3-11(22)9(4-8)19(28)25-17-10(21)5-12-18(24-17)26-20(23-12)32-14-7-31-15-13(27)6-30-16(14)15/h2-5,13-16,27H,6-7H2,1H3,(H2,23,24,25,26,28)/t13-,14-,15-,16-/m1/s1
InChIKeyQEESYLOJUUSAFI-KLHDSHLOSA-N
XLogP1.92
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.84
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide?
The IUPAC name of N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide (CID 130391279) is N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide.
What is the SMILES notation for N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide?
The canonical SMILES for N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide is COc1ccc(F)c(C(=O)Nc2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)c1.
What is the InChIKey of N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide?
The InChIKey is QEESYLOJUUSAFI-KLHDSHLOSA-N. The full InChI is InChI=1S/C20H18ClFN4O6/c1-29-8-2-3-11(22)9(4-8)19(28)25-17-10(21)5-12-18(24-17)26-20(23-12)32-14-7-31-15-13(27)6-30-16(14)15/h2-5,13-16,27H,6-7H2,1H3,(H2,23,24,25,26,28)/t13-,14-,15-,16-/m1/s1.
What are the key properties of N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide?
N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide has a molecular weight of 464.84 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]-2-fluoro-5-methoxybenzamide is sourced from PubChem (CID 130391279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).