13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C22H14F2N8O2S — CID 19590430

IUPAC13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc([N+](=O)[O-])nn1Cc1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1
InChIInChI=1S/C22H14F2N8O2S/c1-11-7-16(32(33)34)29-30(11)9-15-27-21-19-18(25-10-31(21)28-15)17-13(12-5-3-2-4-6-12)8-14(20(23)24)26-22(17)35-19/h2-8,10,20H,9H2,1H3
InChIKeyVYEVETMSBIGZRJ-UHFFFAOYSA-N
MW492.47 g/mol
LogP4.95
Rot. Bonds5

About 13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19590430) has the molecular formula C22H14F2N8O2S and a molecular weight of 492.47 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID19590430
Molecular FormulaC22H14F2N8O2S
Molecular Weight492.47 g/mol
Exact Mass492.09
IUPAC Name13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc([N+](=O)[O-])nn1Cc1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1
InChIInChI=1S/C22H14F2N8O2S/c1-11-7-16(32(33)34)29-30(11)9-15-27-21-19-18(25-10-31(21)28-15)17-13(12-5-3-2-4-6-12)8-14(20(23)24)26-22(17)35-19/h2-8,10,20H,9H2,1H3
InChIKeyVYEVETMSBIGZRJ-UHFFFAOYSA-N
XLogP4.95
TPSA116.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19590430) is 13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is Cc1cc([N+](=O)[O-])nn1Cc1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1.
What is the InChIKey of 13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is VYEVETMSBIGZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N8O2S/c1-11-7-16(32(33)34)29-30(11)9-15-27-21-19-18(25-10-31(21)28-15)17-13(12-5-3-2-4-6-12)8-14(20(23)24)26-22(17)35-19/h2-8,10,20H,9H2,1H3.
What are the key properties of 13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 492.47 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]-11-phenyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19590430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).