4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile

C34H35F5N4S3 — CID 101498219

IUPAC4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C@H](c3ccc(N4CCCSCCCSCCCSCCC4)cc3)C2)cc1
InChIInChI=1S/C34H35F5N4S3/c35-29-30(36)32(38)34(33(39)31(29)37)43-28(21-27(41-43)24-7-5-23(22-40)6-8-24)25-9-11-26(12-10-25)42-13-1-15-44-17-3-19-46-20-4-18-45-16-2-14-42/h5-12,28H,1-4,13-21H2/t28-/m0/s1
InChIKeyNOHRASUKURZNCV-NDEPHWFRSA-N
MW690.87 g/mol
LogP9.19
Rot. Bonds4

About 4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile

4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile (PubChem CID 101498219) has the molecular formula C34H35F5N4S3 and a molecular weight of 690.87 g/mol. Its IUPAC name is 4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile
PubChem CID101498219
Molecular FormulaC34H35F5N4S3
Molecular Weight690.87 g/mol
Exact Mass690.19
IUPAC Name4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C@H](c3ccc(N4CCCSCCCSCCCSCCC4)cc3)C2)cc1
InChIInChI=1S/C34H35F5N4S3/c35-29-30(36)32(38)34(33(39)31(29)37)43-28(21-27(41-43)24-7-5-23(22-40)6-8-24)25-9-11-26(12-10-25)42-13-1-15-44-17-3-19-46-20-4-18-45-16-2-14-42/h5-12,28H,1-4,13-21H2/t28-/m0/s1
InChIKeyNOHRASUKURZNCV-NDEPHWFRSA-N
XLogP9.19
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile (CID 101498219) is 4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile is N#Cc1ccc(C2=NN(c3c(F)c(F)c(F)c(F)c3F)[C@H](c3ccc(N4CCCSCCCSCCCSCCC4)cc3)C2)cc1.
What is the InChIKey of 4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
The InChIKey is NOHRASUKURZNCV-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H35F5N4S3/c35-29-30(36)32(38)34(33(39)31(29)37)43-28(21-27(41-43)24-7-5-23(22-40)6-8-24)25-9-11-26(12-10-25)42-13-1-15-44-17-3-19-46-20-4-18-45-16-2-14-42/h5-12,28H,1-4,13-21H2/t28-/m0/s1.
What are the key properties of 4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile?
4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile has a molecular weight of 690.87 g/mol, XLogP of 9.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-(2,3,4,5,6-pentafluorophenyl)-3-[4-(1,5,9-trithia-13-azacyclohexadec-13-yl)phenyl]-3,4-dihydropyrazol-5-yl]benzonitrile is sourced from PubChem (CID 101498219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).