22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile

C24H20F3N7O — CID 165018286

IUPAC22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1cc(C(F)(F)F)nn1-2
InChIInChI=1S/C24H20F3N7O/c1-12-4-5-18-16(6-12)13(2)35-20-7-14(11-30-23(20)29)22-17(10-28)31-33(3)19(22)8-15-9-21(24(25,26)27)32-34(15)18/h4-7,9,11,13H,8H2,1-3H3,(H2,29,30)
InChIKeyYXOFHPFQCPBNDQ-UHFFFAOYSA-N
MW479.47 g/mol
LogP4.49
Rot. Bonds

About 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile

22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile (PubChem CID 165018286) has the molecular formula C24H20F3N7O and a molecular weight of 479.47 g/mol. Its IUPAC name is 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile.

Molecular Properties

Compound Name22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
PubChem CID165018286
Molecular FormulaC24H20F3N7O
Molecular Weight479.47 g/mol
Exact Mass479.17
IUPAC Name22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1cc(C(F)(F)F)nn1-2
InChIInChI=1S/C24H20F3N7O/c1-12-4-5-18-16(6-12)13(2)35-20-7-14(11-30-23(20)29)22-17(10-28)31-33(3)19(22)8-15-9-21(24(25,26)27)32-34(15)18/h4-7,9,11,13H,8H2,1-3H3,(H2,29,30)
InChIKeyYXOFHPFQCPBNDQ-UHFFFAOYSA-N
XLogP4.49
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The IUPAC name of 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile (CID 165018286) is 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile.
What is the SMILES notation for 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The canonical SMILES for 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile is Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1cc(C(F)(F)F)nn1-2.
What is the InChIKey of 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
The InChIKey is YXOFHPFQCPBNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O/c1-12-4-5-18-16(6-12)13(2)35-20-7-14(11-30-23(20)29)22-17(10-28)31-33(3)19(22)8-15-9-21(24(25,26)27)32-34(15)18/h4-7,9,11,13H,8H2,1-3H3,(H2,29,30).
What are the key properties of 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile?
22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile has a molecular weight of 479.47 g/mol, XLogP of 4.49, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 22-amino-5,16,19-trimethyl-10-(trifluoromethyl)-20-oxa-4,5,11,12,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),3,8,10,13(18),14,16,21,23-decaene-3-carbonitrile is sourced from PubChem (CID 165018286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).