2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile

C22H18F2N4 — CID 170247408

About 2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile

2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile (PubChem CID 170247408) has the molecular formula C22H18F2N4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile.

Molecular Properties

• Compound Name: 2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile
• PubChem CID: 170247408
• Molecular Formula: C22H18F2N4
• Molecular Weight: 376.41 g/mol
• Exact Mass: 376.15
• IUPAC Name: 2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile
• SMILES: N#Cc1cc([C@@H]2Nc3ccc4[nH]ncc4c3[C@H]3[C@@H]4CC[C@H](C4)[C@H]32)c(F)cc1F
• InChI: InChI=1S/C22H18F2N4/c23-15-7-16(24)13(6-12(15)8-25)22-20-11-2-1-10(5-11)19(20)21-14-9-26-28-17(14)3-4-18(21)27-22/h3-4,6-7,9-11,19-20,22,27H,1-2,5H2,(H,26,28)/t10-,11-,19+,20-,22+/m1/s1
• InChIKey: SGXNWRLMYNQEAE-DSEKRWMPSA-N
• XLogP: 5.01
• TPSA: 64.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.41
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile?

The IUPAC name of 2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile (CID 170247408) is 2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile.

What is the SMILES notation for 2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile?

The canonical SMILES for 2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile is N#Cc1cc([C@@H]2Nc3ccc4[nH]ncc4c3[C@H]3[C@@H]4CC[C@H](C4)[C@H]32)c(F)cc1F.

What is the InChIKey of 2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile?

The InChIKey is SGXNWRLMYNQEAE-DSEKRWMPSA-N. The full InChI is InChI=1S/C22H18F2N4/c23-15-7-16(24)13(6-12(15)8-25)22-20-11-2-1-10(5-11)19(20)21-14-9-26-28-17(14)3-4-18(21)27-22/h3-4,6-7,9-11,19-20,22,27H,1-2,5H2,(H,26,28)/t10-,11-,19+,20-,22+/m1/s1.

What are the key properties of 2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile?

2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile has a molecular weight of 376.41 g/mol, XLogP of 5.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile is sourced from PubChem (CID 170247408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).