N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide

C26H31F2N5O4 — CID 167075301

About N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide

N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide (PubChem CID 167075301) has the molecular formula C26H31F2N5O4 and a molecular weight of 515.56 g/mol. Its IUPAC name is N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide
• PubChem CID: 167075301
• Molecular Formula: C26H31F2N5O4
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.23
• IUPAC Name: N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide
• SMILES: COc1cccc2[nH]c(C(O)N3CC4(CC3C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)CC(F)(F)C4)cc12
• InChI: InChI=1S/C26H31F2N5O4/c1-37-21-6-2-5-18-17(21)9-19(32-18)24(36)33-14-25(12-26(27,28)13-25)10-20(33)23(35)31-16(11-29)8-15-4-3-7-30-22(15)34/h2,5-6,9,15-16,20,24,32,36H,3-4,7-8,10,12-14H2,1H3,(H,30,34)(H,31,35)/t15-,16-,20?,24?/m0/s1
• InChIKey: VUQWREONUUGOSF-GUVWBCALSA-N
• XLogP: 2.58
• TPSA: 130.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide?

The IUPAC name of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide (CID 167075301) is N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide.

What is the SMILES notation for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide?

The canonical SMILES for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide is COc1cccc2[nH]c(C(O)N3CC4(CC3C(=O)N[C@H](C#N)C[C@@H]3CCCNC3=O)CC(F)(F)C4)cc12.

What is the InChIKey of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide?

The InChIKey is VUQWREONUUGOSF-GUVWBCALSA-N. The full InChI is InChI=1S/C26H31F2N5O4/c1-37-21-6-2-5-18-17(21)9-19(32-18)24(36)33-14-25(12-26(27,28)13-25)10-20(33)23(35)31-16(11-29)8-15-4-3-7-30-22(15)34/h2,5-6,9,15-16,20,24,32,36H,3-4,7-8,10,12-14H2,1H3,(H,30,34)(H,31,35)/t15-,16-,20?,24?/m0/s1.

What are the key properties of N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide?

N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide has a molecular weight of 515.56 g/mol, XLogP of 2.58, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-2,2-difluoro-6-[hydroxy-(4-methoxy-1H-indol-2-yl)methyl]-6-azaspiro[3.4]octane-7-carboxamide is sourced from PubChem (CID 167075301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).