3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C35H39ClF3N9O2 — CID 170601654

About 3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 170601654) has the molecular formula C35H39ClF3N9O2 and a molecular weight of 710.21 g/mol. Its IUPAC name is 3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 170601654
• Molecular Formula: C35H39ClF3N9O2
• Molecular Weight: 710.21 g/mol
• Exact Mass: 709.29
• IUPAC Name: 3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CN(C)C(=O)c1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4(C3)c3ccccc3CCC4(F)F)c1C#N)CCC2
• InChI: InChI=1S/C35H39ClF3N9O2/c1-44(2)31(49)28-27(36)26-18-45(12-6-14-48(26)43-28)29-24(16-40)30(42-32(41-29)50-21-33-10-5-13-47(33)17-23(37)15-33)46-19-34(20-46)25-8-4-3-7-22(25)9-11-35(34,38)39/h3-4,7-8,23H,5-6,9-15,17-21H2,1-2H3/t23-,33+/m1/s1
• InChIKey: AUYIKWKIAHCYOO-NHRFMIRVSA-N
• XLogP: 4.60
• TPSA: 106.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.21
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 170601654) is 3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN(C)C(=O)c1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4(C3)c3ccccc3CCC4(F)F)c1C#N)CCC2.

What is the InChIKey of 3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is AUYIKWKIAHCYOO-NHRFMIRVSA-N. The full InChI is InChI=1S/C35H39ClF3N9O2/c1-44(2)31(49)28-27(36)26-18-45(12-6-14-48(26)43-28)29-24(16-40)30(42-32(41-29)50-21-33-10-5-13-47(33)17-23(37)15-33)46-19-34(20-46)25-8-4-3-7-22(25)9-11-35(34,38)39/h3-4,7-8,23H,5-6,9-15,17-21H2,1-2H3/t23-,33+/m1/s1.

What are the key properties of 3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 710.21 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[5-cyano-6-(3,3-difluorospiro[1,2-dihydronaphthalene-4,3'-azetidine]-1'-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 170601654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).