11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C22H16F2N6O4S — CID 135768541

IUPAC11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(-c2nc3c(sc4nc(C(F)F)cc(C)c43)c(=O)[nH]2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C22H16F2N6O4S/c1-10-5-14(19(23)24)26-22-16(10)17-18(35-22)21(31)28-20(27-17)11-3-4-15(34-2)12(6-11)8-29-9-13(7-25-29)30(32)33/h3-7,9,19H,8H2,1-2H3,(H,27,28,31)
InChIKeyRYCMOZHZLJZKKT-UHFFFAOYSA-N
MW498.47 g/mol
LogP4.61
Rot. Bonds6

About 11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 135768541) has the molecular formula C22H16F2N6O4S and a molecular weight of 498.47 g/mol. Its IUPAC name is 11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID135768541
Molecular FormulaC22H16F2N6O4S
Molecular Weight498.47 g/mol
Exact Mass498.09
IUPAC Name11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCOc1ccc(-c2nc3c(sc4nc(C(F)F)cc(C)c43)c(=O)[nH]2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C22H16F2N6O4S/c1-10-5-14(19(23)24)26-22-16(10)17-18(35-22)21(31)28-20(27-17)11-3-4-15(34-2)12(6-11)8-29-9-13(7-25-29)30(32)33/h3-7,9,19H,8H2,1-2H3,(H,27,28,31)
InChIKeyRYCMOZHZLJZKKT-UHFFFAOYSA-N
XLogP4.61
TPSA128.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 135768541) is 11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is COc1ccc(-c2nc3c(sc4nc(C(F)F)cc(C)c43)c(=O)[nH]2)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is RYCMOZHZLJZKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N6O4S/c1-10-5-14(19(23)24)26-22-16(10)17-18(35-22)21(31)28-20(27-17)11-3-4-15(34-2)12(6-11)8-29-9-13(7-25-29)30(32)33/h3-7,9,19H,8H2,1-2H3,(H,27,28,31).
What are the key properties of 11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 498.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(difluoromethyl)-4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 135768541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).