[4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

C27H27ClF2N4O7 — CID 144737541

About [4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

[4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (PubChem CID 144737541) has the molecular formula C27H27ClF2N4O7 and a molecular weight of 592.98 g/mol. Its IUPAC name is [4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.

Molecular Properties

• Compound Name: [4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
• PubChem CID: 144737541
• Molecular Formula: C27H27ClF2N4O7
• Molecular Weight: 592.98 g/mol
• Exact Mass: 592.15
• IUPAC Name: [4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
• SMILES: O=C(c1cc(F)c(COc2nc3nc(O[C@@H]4COC5C4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1)N1CCC2(CC1)COC2
• InChI: InChI=1S/C27H27ClF2N4O7/c28-15-7-18-23(33-26(31-18)41-20-10-39-21-19(35)9-38-22(20)21)32-24(15)40-8-14-16(29)5-13(6-17(14)30)25(36)34-3-1-27(2-4-34)11-37-12-27/h5-7,19-22,35H,1-4,8-12H2,(H,31,32,33)/t19-,20-,21?,22?/m1/s1
• InChIKey: RTJWBDJEINQSNK-JTVPBKEVSA-N
• XLogP: 2.63
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.98
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?

The IUPAC name of [4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (CID 144737541) is [4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.

What is the SMILES notation for [4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?

The canonical SMILES for [4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is O=C(c1cc(F)c(COc2nc3nc(O[C@@H]4COC5C4OC[C@H]5O)[nH]c3cc2Cl)c(F)c1)N1CCC2(CC1)COC2.

What is the InChIKey of [4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?

The InChIKey is RTJWBDJEINQSNK-JTVPBKEVSA-N. The full InChI is InChI=1S/C27H27ClF2N4O7/c28-15-7-18-23(33-26(31-18)41-20-10-39-21-19(35)9-38-22(20)21)32-24(15)40-8-14-16(29)5-13(6-17(14)30)25(36)34-3-1-27(2-4-34)11-37-12-27/h5-7,19-22,35H,1-4,8-12H2,(H,31,32,33)/t19-,20-,21?,22?/m1/s1.

What are the key properties of [4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?

[4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 592.98 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-1H-imidazo[4,5-b]pyridin-5-yl]oxymethyl]-3,5-difluorophenyl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 144737541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).