1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile

C32H34ClFN10O2S — CID 170601893

About 1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile

1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 170601893) has the molecular formula C32H34ClFN10O2S and a molecular weight of 677.21 g/mol. Its IUPAC name is 1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

• Compound Name: 1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 170601893
• Molecular Formula: C32H34ClFN10O2S
• Molecular Weight: 677.21 g/mol
• Exact Mass: 676.23
• IUPAC Name: 1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: CC(=O)c1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)c1C#N)CCC2
• InChI: InChI=1S/C32H34ClFN10O2S/c1-18(45)26-25(33)22-14-41(7-3-9-44(22)40-26)28-21(12-36)29(39-30(38-28)46-17-32-5-2-8-43(32)13-19(34)10-32)42-15-31(16-42)6-4-23-24(31)20(11-35)27(37)47-23/h19H,2-10,13-17,37H2,1H3/t19-,32+/m1/s1
• InChIKey: BWGPEUJEVMAGAV-WHUARKNTSA-N
• XLogP: 3.99
• TPSA: 153.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.21
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

The IUPAC name of 1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile (CID 170601893) is 1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile.

What is the SMILES notation for 1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

The canonical SMILES for 1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile is CC(=O)c1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)c1C#N)CCC2.

What is the InChIKey of 1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

The InChIKey is BWGPEUJEVMAGAV-WHUARKNTSA-N. The full InChI is InChI=1S/C32H34ClFN10O2S/c1-18(45)26-25(33)22-14-41(7-3-9-44(22)40-26)28-21(12-36)29(39-30(38-28)46-17-32-5-2-8-43(32)13-19(34)10-32)42-15-31(16-42)6-4-23-24(31)20(11-35)27(37)47-23/h19H,2-10,13-17,37H2,1H3/t19-,32+/m1/s1.

What are the key properties of 1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 677.21 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[6-(2-acetyl-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-5-cyano-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-2-aminospiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 170601893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).