9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate

C29H21BrF2N2O3S — CID 145301749

IUPAC9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
SMILESO=Cc1cccnc1Sc1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(Br)cc1C(F)F
InChIInChI=1S/C29H21BrF2N2O3S/c30-19-12-18(26(24(13-19)27(31)32)38-28-17(15-35)6-5-11-33-28)14-34-29(36)37-16-25-22-9-3-1-7-20(22)21-8-2-4-10-23(21)25/h1-13,15,25,27H,14,16H2,(H,34,36)
InChIKeyPZAXJHHLAKXVRB-UHFFFAOYSA-N
MW595.47 g/mol
LogP7.78
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate

9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate (PubChem CID 145301749) has the molecular formula C29H21BrF2N2O3S and a molecular weight of 595.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
PubChem CID145301749
Molecular FormulaC29H21BrF2N2O3S
Molecular Weight595.47 g/mol
Exact Mass594.04
IUPAC Name9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
SMILESO=Cc1cccnc1Sc1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(Br)cc1C(F)F
InChIInChI=1S/C29H21BrF2N2O3S/c30-19-12-18(26(24(13-19)27(31)32)38-28-17(15-35)6-5-11-33-28)14-34-29(36)37-16-25-22-9-3-1-7-20(22)21-8-2-4-10-23(21)25/h1-13,15,25,27H,14,16H2,(H,34,36)
InChIKeyPZAXJHHLAKXVRB-UHFFFAOYSA-N
XLogP7.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.47
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methylphenyl]methyl]carbamate
CID 129078988
9H-fluoren-9-ylmethyl N-[[5-bromo-2-[(3-formyl-2-pyridinyl)sulfanyl]-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079178
9H-fluoren-9-ylmethyl N-[[3-chloro-5-(2-chloro-4-pyridinyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129078947
9H-fluoren-9-ylmethyl N-[[3,6-difluoro-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate
CID 129079197
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-pyrrol-1-id-3-ylphenyl]methyl]carbamate
CID 145301734
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-2-pyridinyl)sulfanyl]-5-(2-iminoethanimidoyl)phenyl]methyl]carbamate
CID 139549291
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-ethenyl-2-pyridinyl)sulfanyl]-6-fluorophenyl]methyl]carbamate
CID 129098415
9H-fluoren-9-ylmethyl N-[[2-(2-formylphenyl)sulfanyl-3-methyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129098410
9H-fluoren-9-ylmethyl N-[[2-[(3-formyl-2-pyridinyl)sulfanyl]-3-methyl-6-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]carbamate
CID 145301800
9H-fluoren-9-ylmethyl N-[[5-tert-butyl-2-(2-formylphenyl)sulfanylphenyl]methyl]carbamate
CID 129078876
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[(3-formyl-4-pyridinyl)sulfanyl]-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129078963
9H-fluoren-9-ylmethyl N-[[3-chloro-2-[3-(hydroxymethyl)pyrazin-2-yl]sulfanyl-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 129079419

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate (CID 145301749) is 9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate is O=Cc1cccnc1Sc1c(CNC(=O)OCC2c3ccccc3-c3ccccc32)cc(Br)cc1C(F)F.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate?
The InChIKey is PZAXJHHLAKXVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrF2N2O3S/c30-19-12-18(26(24(13-19)27(31)32)38-28-17(15-35)6-5-11-33-28)14-34-29(36)37-16-25-22-9-3-1-7-20(22)21-8-2-4-10-23(21)25/h1-13,15,25,27H,14,16H2,(H,34,36).
What are the key properties of 9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate has a molecular weight of 595.47 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[[5-bromo-3-(difluoromethyl)-2-[(3-formyl-2-pyridinyl)sulfanyl]phenyl]methyl]carbamate is sourced from PubChem (CID 145301749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).