20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile

C38H36FN9O5 — CID 123976168

About 20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile

20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile (PubChem CID 123976168) has the molecular formula C38H36FN9O5 and a molecular weight of 717.76 g/mol. Its IUPAC name is 20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile.

Molecular Properties

• Compound Name: 20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile
• PubChem CID: 123976168
• Molecular Formula: C38H36FN9O5
• Molecular Weight: 717.76 g/mol
• Exact Mass: 717.28
• IUPAC Name: 20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile
• SMILES: CC1Oc2cc(cnc2N)-c2c(nn(Cc3cncc(-c4c(OCC5(C)CCC5)nn(C)c4C#N)c3)c2C#N)OCC2(COC2)Oc2ccc(F)cc21
• InChI: InChI=1S/C38H36FN9O5/c1-22-27-11-26(39)5-6-30(27)53-38(19-49-20-38)21-51-36-33(25-10-31(52-22)34(42)44-16-25)29(13-41)48(46-36)17-23-9-24(15-43-14-23)32-28(12-40)47(3)45-35(32)50-18-37(2)7-4-8-37/h5-6,9-11,14-16,22H,4,7-8,17-21H2,1-3H3,(H2,42,44)
• InChIKey: MCQJVZXMAIYMQI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 181.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	717.76
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile?

The IUPAC name of 20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile (CID 123976168) is 20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile.

What is the SMILES notation for 20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile?

The canonical SMILES for 20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile is CC1Oc2cc(cnc2N)-c2c(nn(Cc3cncc(-c4c(OCC5(C)CCC5)nn(C)c4C#N)c3)c2C#N)OCC2(COC2)Oc2ccc(F)cc21.

What is the InChIKey of 20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile?

The InChIKey is MCQJVZXMAIYMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36FN9O5/c1-22-27-11-26(39)5-6-30(27)53-38(19-49-20-38)21-51-36-33(25-10-31(52-22)34(42)44-16-25)29(13-41)48(46-36)17-23-9-24(15-43-14-23)32-28(12-40)47(3)45-35(32)50-18-37(2)7-4-8-37/h5-6,9-11,14-16,22H,4,7-8,17-21H2,1-3H3,(H2,42,44).

What are the key properties of 20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile?

20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile has a molecular weight of 717.76 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 20-amino-4-[[5-[5-cyano-1-methyl-3-[(1-methylcyclobutyl)methoxy]pyrazol-4-yl]-3-pyridinyl]methyl]-14-fluoro-17-methylspiro[7,10,18-trioxa-4,5,21-triazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,5,11(16),12,14,19,21-octaene-9,3'-oxetane]-3-carbonitrile is sourced from PubChem (CID 123976168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).