13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C20H22F2N6S — CID 92902933

IUPAC13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc([C@H](C)CN5CCCCC5)nc34)c12
InChIInChI=1S/C20H22F2N6S/c1-11-8-13(17(21)22)24-20-14(11)15-16(29-20)19-25-18(26-28(19)10-23-15)12(2)9-27-6-4-3-5-7-27/h8,10,12,17H,3-7,9H2,1-2H3/t12-/m1/s1
InChIKeyKZORSRBQRDCUGE-GFCCVEGCSA-N
MW416.50 g/mol
LogP4.72
Rot. Bonds4

About 13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 92902933) has the molecular formula C20H22F2N6S and a molecular weight of 416.50 g/mol. Its IUPAC name is 13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID92902933
Molecular FormulaC20H22F2N6S
Molecular Weight416.50 g/mol
Exact Mass416.16
IUPAC Name13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc([C@H](C)CN5CCCCC5)nc34)c12
InChIInChI=1S/C20H22F2N6S/c1-11-8-13(17(21)22)24-20-14(11)15-16(29-20)19-25-18(26-28(19)10-23-15)12(2)9-27-6-4-3-5-7-27/h8,10,12,17H,3-7,9H2,1-2H3/t12-/m1/s1
InChIKeyKZORSRBQRDCUGE-GFCCVEGCSA-N
XLogP4.72
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

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Related Compounds

4-[1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590153
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590283
4-[[3-(difluoromethyl)-5-methylpyrazol-1-yl]methyl]-11,13-dimethyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589134
4-[(1R)-1-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethyl]-11-methyl-13-(trifluoromethyl)-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 51617770
13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)methyl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589802
13-(difluoromethyl)-11-methyl-4-[5-[(4-methylphenoxy)methyl]furan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590227
4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590286
13-(difluoromethyl)-4-[5-[(4-fluorophenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589189
13-(difluoromethyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19589998
13-(difluoromethyl)-4-[5-(4-ethoxyphenyl)pyrazolidin-3-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 75543704
4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19616076
4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19590163

Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 92902933) is 13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is Cc1cc(C(F)F)nc2sc3c(ncn4nc([C@H](C)CN5CCCCC5)nc34)c12.
What is the InChIKey of 13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is KZORSRBQRDCUGE-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22F2N6S/c1-11-8-13(17(21)22)24-20-14(11)15-16(29-20)19-25-18(26-28(19)10-23-15)12(2)9-27-6-4-3-5-7-27/h8,10,12,17H,3-7,9H2,1-2H3/t12-/m1/s1.
What are the key properties of 13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 416.50 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-11-methyl-4-[(2R)-1-piperidin-1-ylpropan-2-yl]-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 92902933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).