2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile

C35H44ClFN8O — CID 170424155

About 2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile

2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile (PubChem CID 170424155) has the molecular formula C35H44ClFN8O and a molecular weight of 647.24 g/mol. Its IUPAC name is 2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile
• PubChem CID: 170424155
• Molecular Formula: C35H44ClFN8O
• Molecular Weight: 647.24 g/mol
• Exact Mass: 646.33
• IUPAC Name: 2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile
• SMILES: C=C1/C(=C\C=C/C)CCC[C@]12Cc1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCn4nc(CC#N)c(Cl)c4C3)c1CN2C
• InChI: InChI=1S/C35H44ClFN8O/c1-4-5-9-25-10-6-13-35(24(25)2)19-29-27(21-42(35)3)32(43-15-8-17-45-30(22-43)31(36)28(41-45)11-14-38)40-33(39-29)46-23-34-12-7-16-44(34)20-26(37)18-34/h4-5,9,26H,2,6-8,10-13,15-23H2,1,3H3/b5-4-,25-9-/t26-,34+,35+/m1/s1
• InChIKey: NOSRKBXIKCKHFT-OEIIIMPDSA-N
• XLogP: 5.73
• TPSA: 86.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.24
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile?

The IUPAC name of 2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile (CID 170424155) is 2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile.

What is the SMILES notation for 2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile?

The canonical SMILES for 2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile is C=C1/C(=C\C=C/C)CCC[C@]12Cc1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCn4nc(CC#N)c(Cl)c4C3)c1CN2C.

What is the InChIKey of 2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile?

The InChIKey is NOSRKBXIKCKHFT-OEIIIMPDSA-N. The full InChI is InChI=1S/C35H44ClFN8O/c1-4-5-9-25-10-6-13-35(24(25)2)19-29-27(21-42(35)3)32(43-15-8-17-45-30(22-43)31(36)28(41-45)11-14-38)40-33(39-29)46-23-34-12-7-16-44(34)20-26(37)18-34/h4-5,9,26H,2,6-8,10-13,15-23H2,1,3H3/b5-4-,25-9-/t26-,34+,35+/m1/s1.

What are the key properties of 2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile?

2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile has a molecular weight of 647.24 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3'Z,7S)-3'-[(Z)-but-2-enylidene]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2'-methylidenespiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,1'-cyclohexane]-4-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile is sourced from PubChem (CID 170424155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).