4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine

C29H20FNS — CID 165171036

IUPAC4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine
SMILES[2H]C([2H])(c1cc(-c2cccc3c2sc2c3ccc3ccc4ccccc4c32)ncc1F)C1CC1
InChIInChI=1S/C29H20FNS/c30-25-16-31-26(15-20(25)14-17-8-9-17)24-7-3-6-22-23-13-12-19-11-10-18-4-1-2-5-21(18)27(19)29(23)32-28(22)24/h1-7,10-13,15-17H,8-9,14H2/i14D2
InChIKeyFNQFNAISTQRHJW-FNHLFAINSA-N
MW435.56 g/mol
LogP8.51
Rot. Bonds3

About 4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine

4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine (PubChem CID 165171036) has the molecular formula C29H20FNS and a molecular weight of 435.56 g/mol. Its IUPAC name is 4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine.

Molecular Properties

Compound Name4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine
PubChem CID165171036
Molecular FormulaC29H20FNS
Molecular Weight435.56 g/mol
Exact Mass435.14
IUPAC Name4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine
SMILES[2H]C([2H])(c1cc(-c2cccc3c2sc2c3ccc3ccc4ccccc4c32)ncc1F)C1CC1
InChIInChI=1S/C29H20FNS/c30-25-16-31-26(15-20(25)14-17-8-9-17)24-7-3-6-22-23-13-12-19-11-10-18-4-1-2-5-21(18)27(19)29(23)32-28(22)24/h1-7,10-13,15-17H,8-9,14H2/i14D2
InChIKeyFNQFNAISTQRHJW-FNHLFAINSA-N
XLogP8.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine with MolForge

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Related Compounds

6-fluoro-3-[6-(6-fluoroisoquinolin-3-yl)dibenzothiophen-4-yl]isoquinoline
CID 171419675
2,4-bis(4-phenylphenyl)-6-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-1,3,5-triazine
CID 139447186
2-(6-isoquinolin-3-yldibenzothiophen-4-yl)quinoline
CID 171419628
3,5-diphenyl-N-(4-phenylphenyl)-N-[4-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline
CID 130466870
4-(2-deuteriopropan-2-yl)-2-(1-methylnaphtho[1,2-b][1]benzothiol-10-yl)pyridine
CID 165170798
8-[4-(dideuteriomethyl)-5-phenyl-2-pyridinyl]-2-fluoro-[1]benzothiolo[2,3-b]pyridine
CID 164712711
3-[7-(3-phenylphenyl)dibenzothiophen-4-yl]isoquinoline
CID 166577401
4-[cyclobutyl(dideuterio)methyl]-2-(8-methylnaphtho[2,3-b][1]benzothiol-4-yl)pyridine
CID 165170635
4-(2-deuteriopropan-2-yl)-5-fluoro-2-(5-fluoronaphtho[2,1-b][1]benzothiol-8-yl)pyridine
CID 165170613
2-phenyl-4-(3-phenylphenyl)-6-(5-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-6-yl)-1,3,5-triazine
CID 170268641
4-phenyl-N-(4-phenylphenyl)-N-[4-(7-phenyl-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]aniline
CID 130466902
2-(3,5-diphenylphenyl)-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-8-yl)-1,3,5-triazine
CID 163416255

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine?
The IUPAC name of 4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine (CID 165171036) is 4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine.
What is the SMILES notation for 4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine?
The canonical SMILES for 4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine is [2H]C([2H])(c1cc(-c2cccc3c2sc2c3ccc3ccc4ccccc4c32)ncc1F)C1CC1.
What is the InChIKey of 4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine?
The InChIKey is FNQFNAISTQRHJW-FNHLFAINSA-N. The full InChI is InChI=1S/C29H20FNS/c30-25-16-31-26(15-20(25)14-17-8-9-17)24-7-3-6-22-23-13-12-19-11-10-18-4-1-2-5-21(18)27(19)29(23)32-28(22)24/h1-7,10-13,15-17H,8-9,14H2/i14D2.
What are the key properties of 4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine?
4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine has a molecular weight of 435.56 g/mol, XLogP of 8.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(dideuterio)methyl]-5-fluoro-2-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridine is sourced from PubChem (CID 165171036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).