(3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol

C31H33ClFN5O4 — CID 155228256

About (3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol

(3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol (PubChem CID 155228256) has the molecular formula C31H33ClFN5O4 and a molecular weight of 594.09 g/mol. Its IUPAC name is (3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
• PubChem CID: 155228256
• Molecular Formula: C31H33ClFN5O4
• Molecular Weight: 594.09 g/mol
• Exact Mass: 593.22
• IUPAC Name: (3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
• SMILES: OC1(c2cnc3c(N4CC5CCCC5C4)nc(Cl)nn23)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1F
• InChI: InChI=1S/C31H33ClFN5O4/c32-30-35-29(37-15-22-12-7-13-23(22)16-37)28-34-14-25(38(28)36-30)31(39)27(33)26(41-18-21-10-5-2-6-11-21)24(42-31)19-40-17-20-8-3-1-4-9-20/h1-6,8-11,14,22-24,26-27,39H,7,12-13,15-19H2/t22?,23?,24-,26-,27+,31?/m1/s1
• InChIKey: NPGBXSWTJSOMNW-WBEIHOGPSA-N
• XLogP: 4.70
• TPSA: 94.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.09
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol?

The IUPAC name of (3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol (CID 155228256) is (3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol.

What is the SMILES notation for (3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol?

The canonical SMILES for (3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol is OC1(c2cnc3c(N4CC5CCCC5C4)nc(Cl)nn23)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1F.

What is the InChIKey of (3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol?

The InChIKey is NPGBXSWTJSOMNW-WBEIHOGPSA-N. The full InChI is InChI=1S/C31H33ClFN5O4/c32-30-35-29(37-15-22-12-7-13-23(22)16-37)28-34-14-25(38(28)36-30)31(39)27(33)26(41-18-21-10-5-2-6-11-21)24(42-31)19-40-17-20-8-3-1-4-9-20/h1-6,8-11,14,22-24,26-27,39H,7,12-13,15-19H2/t22?,23?,24-,26-,27+,31?/m1/s1.

What are the key properties of (3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol?

(3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol has a molecular weight of 594.09 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-chloroimidazo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol is sourced from PubChem (CID 155228256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).