17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

C38H28FN3S — CID 140955294

IUPAC17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2ccc(C(F)c3cccc(-c4ccccn4)c3)cc2N(c2ccccn2)c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C38H28FN3S/c1-38(2)29-17-16-26(37(39)25-11-9-10-24(20-25)31-13-5-7-18-40-31)21-32(29)42(36-15-6-8-19-41-36)33-23-35-28(22-30(33)38)27-12-3-4-14-34(27)43-35/h3-23,37H,1-2H3
InChIKeyOUSBSKGYARKBAI-UHFFFAOYSA-N
MW577.73 g/mol
LogP10.68
Rot. Bonds4

About 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene

17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (PubChem CID 140955294) has the molecular formula C38H28FN3S and a molecular weight of 577.73 g/mol. Its IUPAC name is 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
PubChem CID140955294
Molecular FormulaC38H28FN3S
Molecular Weight577.73 g/mol
Exact Mass577.20
IUPAC Name17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene
SMILESCC1(C)c2ccc(C(F)c3cccc(-c4ccccn4)c3)cc2N(c2ccccn2)c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C38H28FN3S/c1-38(2)29-17-16-26(37(39)25-11-9-10-24(20-25)31-13-5-7-18-40-31)21-32(29)42(36-15-6-8-19-41-36)33-23-35-28(22-30(33)38)27-12-3-4-14-34(27)43-35/h3-23,37H,1-2H3
InChIKeyOUSBSKGYARKBAI-UHFFFAOYSA-N
XLogP10.68
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene with MolForge

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Related Compounds

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CID 23593204
3-N-methyl-7-N-(6-methyl-2-pyridinyl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
CID 23593353
N-(4-fluorophenyl)-N-(4-pyreno[1,2-b]pyridin-1-ylphenyl)dibenzothiophen-3-amine
CID 89296837
1-N,6-N-di(dibenzothiophen-1-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798904
6-N-dibenzothiophen-4-yl-1-N-(9,9-dimethylfluoren-4-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798906
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CID 90195053
N-(2-fluorophenyl)-N-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 90363919
7-(1-benzothiophen-5-yl)-8-fluoro-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 117658075
N-(2-fluorophenyl)-N-[7-[2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzothiophen-2-yl]pyridin-2-amine
CID 123641818
6-[3,6-Bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-1-[3-(2,3,4,5,6-pentafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-methylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 129302953
4-Dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262651

Frequently Asked Questions

What is the IUPAC name of 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The IUPAC name of 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene (CID 140955294) is 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene.
What is the SMILES notation for 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The canonical SMILES for 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is CC1(C)c2ccc(C(F)c3cccc(-c4ccccn4)c3)cc2N(c2ccccn2)c2cc3sc4ccccc4c3cc21.
What is the InChIKey of 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
The InChIKey is OUSBSKGYARKBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28FN3S/c1-38(2)29-17-16-26(37(39)25-11-9-10-24(20-25)31-13-5-7-18-40-31)21-32(29)42(36-15-6-8-19-41-36)33-23-35-28(22-30(33)38)27-12-3-4-14-34(27)43-35/h3-23,37H,1-2H3.
What are the key properties of 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene?
17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene has a molecular weight of 577.73 g/mol, XLogP of 10.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[fluoro-(3-pyridin-2-ylphenyl)methyl]-21,21-dimethyl-14-pyridin-2-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 140955294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).