2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile

C33H37ClFN11O2S — CID 171734064

About 2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile

2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile (PubChem CID 171734064) has the molecular formula C33H37ClFN11O2S and a molecular weight of 706.25 g/mol. Its IUPAC name is 2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
• PubChem CID: 171734064
• Molecular Formula: C33H37ClFN11O2S
• Molecular Weight: 706.25 g/mol
• Exact Mass: 705.25
• IUPAC Name: 2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
• SMILES: CO/N=C(\C)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/C33H37ClFN11O2S/c1-19(42-47-2)27-26(34)23-15-43(8-4-10-46(23)41-27)29-22(13-37)30(40-31(39-29)48-18-33-6-3-9-45(33)14-20(35)11-33)44-16-32(17-44)7-5-24-25(32)21(12-36)28(38)49-24/h20H,3-11,14-18,38H2,1-2H3/b42-19+/t20-,33+/m1/s1
• InChIKey: YWZOKFIFRHJKBE-XTUXUSCZSA-N
• XLogP: 4.15
• TPSA: 157.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.25
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

The IUPAC name of 2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile (CID 171734064) is 2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile.

What is the SMILES notation for 2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

The canonical SMILES for 2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile is CO/N=C(\C)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 2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

The InChIKey is YWZOKFIFRHJKBE-XTUXUSCZSA-N. The full InChI is InChI=1S/C33H37ClFN11O2S/c1-19(42-47-2)27-26(34)23-15-43(8-4-10-46(23)41-27)29-22(13-37)30(40-31(39-29)48-18-33-6-3-9-45(33)14-20(35)11-33)44-16-32(17-44)7-5-24-25(32)21(12-36)28(38)49-24/h20H,3-11,14-18,38H2,1-2H3/b42-19+/t20-,33+/m1/s1.

What are the key properties of 2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile?

2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile has a molecular weight of 706.25 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1'-[6-[3-chloro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]-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]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile is sourced from PubChem (CID 171734064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).