1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid

C22H20ClFN4O6 — CID 130391396

IUPAC1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1cc(F)c2c(c1)CCC2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl
InChIInChI=1S/C22H20ClFN4O6/c23-10-5-13-20(28-22(26-13)34-15-7-33-17-14(29)6-32-18(15)17)27-19(10)25-12-2-1-8-3-9(21(30)31)4-11(24)16(8)12/h3-5,12,14-15,17-18,29H,1-2,6-7H2,(H,30,31)(H2,25,26,27,28)/t12?,14-,15-,17-,18-/m1/s1
InChIKeyRROTVNDFUPXHPP-NNFISIMZSA-N
MW490.88 g/mol
LogP2.45
Rot. Bonds5

About 1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid

1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 130391396) has the molecular formula C22H20ClFN4O6 and a molecular weight of 490.88 g/mol. Its IUPAC name is 1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID130391396
Molecular FormulaC22H20ClFN4O6
Molecular Weight490.88 g/mol
Exact Mass490.11
IUPAC Name1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESO=C(O)c1cc(F)c2c(c1)CCC2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl
InChIInChI=1S/C22H20ClFN4O6/c23-10-5-13-20(28-22(26-13)34-15-7-33-17-14(29)6-32-18(15)17)27-19(10)25-12-2-1-8-3-9(21(30)31)4-11(24)16(8)12/h3-5,12,14-15,17-18,29H,1-2,6-7H2,(H,30,31)(H2,25,26,27,28)/t12?,14-,15-,17-,18-/m1/s1
InChIKeyRROTVNDFUPXHPP-NNFISIMZSA-N
XLogP2.45
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.88
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of 1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid (CID 130391396) is 1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for 1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for 1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid is O=C(O)c1cc(F)c2c(c1)CCC2Nc1nc2nc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)[nH]c2cc1Cl.
What is the InChIKey of 1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is RROTVNDFUPXHPP-NNFISIMZSA-N. The full InChI is InChI=1S/C22H20ClFN4O6/c23-10-5-13-20(28-22(26-13)34-15-7-33-17-14(29)6-32-18(15)17)27-19(10)25-12-2-1-8-3-9(21(30)31)4-11(24)16(8)12/h3-5,12,14-15,17-18,29H,1-2,6-7H2,(H,30,31)(H2,25,26,27,28)/t12?,14-,15-,17-,18-/m1/s1.
What are the key properties of 1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid?
1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 490.88 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]-7-fluoro-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 130391396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).