22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene

C29H26Cl2FN5 — CID 170150412

IUPAC22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene
SMILESCCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(F)c2[nH]ccc21)CN(c1ncc(Cl)cc1Cl)CC3
InChIInChI=1S/C29H26Cl2FN5/c1-4-16-6-5-7-18-21-13-28(2,32)25-20(8-10-33-25)29(21,3)26-19-15-36(27-22(31)12-17(30)14-34-27)11-9-23(19)35-37(26)24(16)18/h5-8,10,12-14,33H,4,9,11,15H2,1-3H3
InChIKeyYTFFCXDHDQHRSI-UHFFFAOYSA-N
MW534.47 g/mol
LogP6.93
Rot. Bonds2

About 22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene

22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene (PubChem CID 170150412) has the molecular formula C29H26Cl2FN5 and a molecular weight of 534.47 g/mol. Its IUPAC name is 22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene.

Molecular Properties

Compound Name22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene
PubChem CID170150412
Molecular FormulaC29H26Cl2FN5
Molecular Weight534.47 g/mol
Exact Mass533.15
IUPAC Name22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene
SMILESCCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(F)c2[nH]ccc21)CN(c1ncc(Cl)cc1Cl)CC3
InChIInChI=1S/C29H26Cl2FN5/c1-4-16-6-5-7-18-21-13-28(2,32)25-20(8-10-33-25)29(21,3)26-19-15-36(27-22(31)12-17(30)14-34-27)11-9-23(19)35-37(26)24(16)18/h5-8,10,12-14,33H,4,9,11,15H2,1-3H3
InChIKeyYTFFCXDHDQHRSI-UHFFFAOYSA-N
XLogP6.93
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.47
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene with MolForge

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Related Compounds

2-[15-ethyl-22-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaen-8-yl]propan-2-ol
CID 146382959
8-chloro-15-ethyl-2,8-dimethyl-22-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6,17,18,22-pentazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),5,9,11,13,15,18-octaene
CID 170150532
5-(3-chloro-5-cyclopropyl-2-pyridinyl)-3-(7-chloro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 142488381
9-chloro-15-ethyl-2,8-dimethyl-22-[5-(trifluoromethyl)pyrimidin-2-yl]-4,6,17,18,22-pentazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene
CID 170150522
3-bromo-5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 137353293
[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
CID 159275188
[4-[5-(5-chloro-2-pyridinyl)-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-7-yl]methanol
CID 170176649
8-chloro-15-ethyl-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),9,11,13,15,18-heptaene
CID 170176191
[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-difluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296530
5-(5-cyclopropyl-3-fluoro-2-pyridinyl)-2-(2,6-diethylphenyl)-3-(7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 170176212
3-bromo-5-(3-chloro-5-methyl-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 170176434
5-[5-(1,1-difluoroethyl)-3-fluoro-2-pyridinyl]-2-(2-ethyl-6-methylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 142488458

Frequently Asked Questions

What is the IUPAC name of 22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene?
The IUPAC name of 22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene (CID 170150412) is 22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene.
What is the SMILES notation for 22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene?
The canonical SMILES for 22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene is CCc1cccc2c1-n1nc3c(c1C1(C)C2=CC(C)(F)c2[nH]ccc21)CN(c1ncc(Cl)cc1Cl)CC3.
What is the InChIKey of 22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene?
The InChIKey is YTFFCXDHDQHRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2FN5/c1-4-16-6-5-7-18-21-13-28(2,32)25-20(8-10-33-25)29(21,3)26-19-15-36(27-22(31)12-17(30)14-34-27)11-9-23(19)35-37(26)24(16)18/h5-8,10,12-14,33H,4,9,11,15H2,1-3H3.
What are the key properties of 22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene?
22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene has a molecular weight of 534.47 g/mol, XLogP of 6.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(3,5-dichloro-2-pyridinyl)-15-ethyl-8-fluoro-2,8-dimethyl-6,17,18,22-tetrazahexacyclo[15.7.0.02,10.03,7.011,16.019,24]tetracosa-1(24),3(7),4,9,11,13,15,18-octaene is sourced from PubChem (CID 170150412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).