2-[[[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]amino]methyl]-3-fluorobenzoic acid

C20H18ClFN4O6 — CID 130391407

IUPAC2-[[[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]amino]methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1CNc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl
InChIInChI=1S/C20H18ClFN4O6/c21-10-4-12-18(25-17(10)23-5-9-8(19(28)29)2-1-3-11(9)22)26-20(24-12)32-14-7-31-15-13(27)6-30-16(14)15/h1-4,13-16,27H,5-7H2,(H,28,29)(H2,23,24,25,26)/t13-,14-,15-,16-/m1/s1
InChIKeyIRSJFVDIHJLIIB-KLHDSHLOSA-N
MW464.84 g/mol
LogP1.97
Rot. Bonds6

About 2-[[[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]amino]methyl]-3-fluorobenzoic acid

2-[[[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]amino]methyl]-3-fluorobenzoic acid (PubChem CID 130391407) has the molecular formula C20H18ClFN4O6 and a molecular weight of 464.84 g/mol. Its IUPAC name is 2-[[[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]amino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[[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]amino]methyl]-3-fluorobenzoic acid
PubChem CID130391407
Molecular FormulaC20H18ClFN4O6
Molecular Weight464.84 g/mol
Exact Mass464.09
IUPAC Name2-[[[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]amino]methyl]-3-fluorobenzoic acid
SMILESO=C(O)c1cccc(F)c1CNc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl
InChIInChI=1S/C20H18ClFN4O6/c21-10-4-12-18(25-17(10)23-5-9-8(19(28)29)2-1-3-11(9)22)26-20(24-12)32-14-7-31-15-13(27)6-30-16(14)15/h1-4,13-16,27H,5-7H2,(H,28,29)(H2,23,24,25,26)/t13-,14-,15-,16-/m1/s1
InChIKeyIRSJFVDIHJLIIB-KLHDSHLOSA-N
XLogP1.97
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.84
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[[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]amino]methyl]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[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]amino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 2-[[[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]amino]methyl]-3-fluorobenzoic acid (CID 130391407) is 2-[[[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]amino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[[[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]amino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[[[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]amino]methyl]-3-fluorobenzoic acid is O=C(O)c1cccc(F)c1CNc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl.
What is the InChIKey of 2-[[[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]amino]methyl]-3-fluorobenzoic acid?
The InChIKey is IRSJFVDIHJLIIB-KLHDSHLOSA-N. The full InChI is InChI=1S/C20H18ClFN4O6/c21-10-4-12-18(25-17(10)23-5-9-8(19(28)29)2-1-3-11(9)22)26-20(24-12)32-14-7-31-15-13(27)6-30-16(14)15/h1-4,13-16,27H,5-7H2,(H,28,29)(H2,23,24,25,26)/t13-,14-,15-,16-/m1/s1.
What are the key properties of 2-[[[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]amino]methyl]-3-fluorobenzoic acid?
2-[[[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]amino]methyl]-3-fluorobenzoic acid has a molecular weight of 464.84 g/mol, XLogP of 1.97, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[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]amino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 130391407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).