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(7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene

C23H16ClF3N6S — CID 167452143

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
SMILESC[C@@H]1N=C(c2c(F)cccc2Cl)c2c(sc3c2C[C@@H](C(F)F)C3)-n2c(-c3cccnn3)nnc21
InChIInChI=1S/C23H16ClF3N6S/c1-10-21-31-32-22(15-6-3-7-28-30-15)33(21)23-17(12-8-11(20(26)27)9-16(12)34-23)19(29-10)18-13(24)4-2-5-14(18)25/h2-7,10-11,20H,8-9H2,1H3/t10-,11+/m0/s1
InChIKeyZYUFFEHYCLAOPR-WDEREUQCSA-N
MW500.94 g/mol
LogP5.47
Rot. Bonds3

About (7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene

(7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene (PubChem CID 167452143) has the molecular formula C23H16ClF3N6S and a molecular weight of 500.94 g/mol. Its IUPAC name is (7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene.

Molecular Properties

Compound Name(7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
PubChem CID167452143
Molecular FormulaC23H16ClF3N6S
Molecular Weight500.94 g/mol
Exact Mass500.08
IUPAC Name(7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
SMILESC[C@@H]1N=C(c2c(F)cccc2Cl)c2c(sc3c2C[C@@H](C(F)F)C3)-n2c(-c3cccnn3)nnc21
InChIInChI=1S/C23H16ClF3N6S/c1-10-21-31-32-22(15-6-3-7-28-30-15)33(21)23-17(12-8-11(20(26)27)9-16(12)34-23)19(29-10)18-13(24)4-2-5-14(18)25/h2-7,10-11,20H,8-9H2,1H3/t10-,11+/m0/s1
InChIKeyZYUFFEHYCLAOPR-WDEREUQCSA-N
XLogP5.47
TPSA68.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.94
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
The IUPAC name of (7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene (CID 167452143) is (7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene.
What is the SMILES notation for (7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
The canonical SMILES for (7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene is C[C@@H]1N=C(c2c(F)cccc2Cl)c2c(sc3c2C[C@@H](C(F)F)C3)-n2c(-c3cccnn3)nnc21.
What is the InChIKey of (7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
The InChIKey is ZYUFFEHYCLAOPR-WDEREUQCSA-N. The full InChI is InChI=1S/C23H16ClF3N6S/c1-10-21-31-32-22(15-6-3-7-28-30-15)33(21)23-17(12-8-11(20(26)27)9-16(12)34-23)19(29-10)18-13(24)4-2-5-14(18)25/h2-7,10-11,20H,8-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene?
(7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene has a molecular weight of 500.94 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene is sourced from PubChem (CID 167452143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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