[3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol

C35H45ClF2N8O2 — CID 174154582

About [3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol

[3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol (PubChem CID 174154582) has the molecular formula C35H45ClF2N8O2 and a molecular weight of 683.25 g/mol. Its IUPAC name is [3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol.

Molecular Properties

• Compound Name: [3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol
• PubChem CID: 174154582
• Molecular Formula: C35H45ClF2N8O2
• Molecular Weight: 683.25 g/mol
• Exact Mass: 682.33
• IUPAC Name: [3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol
• SMILES: CCN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCn3nc(C(O)N(C)C)c(Cl)c3C2)C[C@]12CCc1cccc(F)c12
• InChI: InChI=1S/C35H45ClF2N8O2/c1-4-44-19-24-26(17-35(44)12-10-22-8-5-9-25(38)28(22)35)39-33(48-21-34-11-6-14-45(34)18-23(37)16-34)40-31(24)43-13-7-15-46-27(20-43)29(36)30(41-46)32(47)42(2)3/h5,8-9,23,32,47H,4,6-7,10-21H2,1-3H3/t23-,32?,34+,35+/m1/s1
• InChIKey: IEWPOPGSIRRCKT-KZIPLJCSSA-N
• XLogP: 4.60
• TPSA: 86.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.25
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol?

The IUPAC name of [3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol (CID 174154582) is [3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol.

What is the SMILES notation for [3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol?

The canonical SMILES for [3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol is CCN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCn3nc(C(O)N(C)C)c(Cl)c3C2)C[C@]12CCc1cccc(F)c12.

What is the InChIKey of [3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol?

The InChIKey is IEWPOPGSIRRCKT-KZIPLJCSSA-N. The full InChI is InChI=1S/C35H45ClF2N8O2/c1-4-44-19-24-26(17-35(44)12-10-22-8-5-9-25(38)28(22)35)39-33(48-21-34-11-6-14-45(34)18-23(37)16-34)40-31(24)43-13-7-15-46-27(20-43)29(36)30(41-46)32(47)42(2)3/h5,8-9,23,32,47H,4,6-7,10-21H2,1-3H3/t23-,32?,34+,35+/m1/s1.

What are the key properties of [3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol?

[3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol has a molecular weight of 683.25 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-[(3S)-6'-ethyl-4-fluoro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-(dimethylamino)methanol is sourced from PubChem (CID 174154582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).