(1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene

C22H19F3N4O2S — CID 59268859

IUPAC(1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3[C@H]1c1cccc(C3CC3)c1C2
InChIInChI=1S/C22H19F3N4O2S/c23-22(24,25)20-7-6-14(10-26-20)32(30,31)29-13-8-17-15(12-4-5-12)2-1-3-16(17)21(29)18-11-27-28-19(18)9-13/h1-3,6-7,10-13,21H,4-5,8-9H2,(H,27,28)/t13?,21-/m1/s1
InChIKeyIQWCJKNANUABPL-QUXALOBESA-N
MW460.48 g/mol
LogP3.96
Rot. Bonds3

About (1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene

(1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene (PubChem CID 59268859) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is (1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene.

Molecular Properties

Compound Name(1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene
PubChem CID59268859
Molecular FormulaC22H19F3N4O2S
Molecular Weight460.48 g/mol
Exact Mass460.12
IUPAC Name(1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene
SMILESO=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3[C@H]1c1cccc(C3CC3)c1C2
InChIInChI=1S/C22H19F3N4O2S/c23-22(24,25)20-7-6-14(10-26-20)32(30,31)29-13-8-17-15(12-4-5-12)2-1-3-16(17)21(29)18-11-27-28-19(18)9-13/h1-3,6-7,10-13,21H,4-5,8-9H2,(H,27,28)/t13?,21-/m1/s1
InChIKeyIQWCJKNANUABPL-QUXALOBESA-N
XLogP3.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene with MolForge

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Related Compounds

16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene
CID 45279603
4-(2-bromo-3-cyclopropylphenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,4-dihydropyrazolo[4,5-c]pyridine
CID 71553144
10-fluoro-15-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaen-7-ol
CID 67309132
4-cyclopropyl-6-(3,5-difluorophenyl)-5-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4,6-dihydro-1H-pyrazolo[4,5-c]pyridin-7-one
CID 46891577
10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45279889
16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene
CID 67377117
11-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3,9-triene
CID 67309088
3-fluoro-12-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-one
CID 59268897
(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 15951518
2-N-[4-[12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]phenyl]cyclohexane-1,2-diamine
CID 45279792
(3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 97349788
(1S)-3-bromo-13-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-13-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 70836140

Frequently Asked Questions

What is the IUPAC name of (1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene?
The IUPAC name of (1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene (CID 59268859) is (1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene.
What is the SMILES notation for (1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene?
The canonical SMILES for (1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene is O=S(=O)(c1ccc(C(F)(F)F)nc1)N1C2Cc3[nH]ncc3[C@H]1c1cccc(C3CC3)c1C2.
What is the InChIKey of (1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene?
The InChIKey is IQWCJKNANUABPL-QUXALOBESA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c23-22(24,25)20-7-6-14(10-26-20)32(30,31)29-13-8-17-15(12-4-5-12)2-1-3-16(17)21(29)18-11-27-28-19(18)9-13/h1-3,6-7,10-13,21H,4-5,8-9H2,(H,27,28)/t13?,21-/m1/s1.
What are the key properties of (1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene?
(1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene has a molecular weight of 460.48 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-cyclopropyl-16-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-12,13,16-triazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene is sourced from PubChem (CID 59268859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).