13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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

C22H20F2N6OS — CID 50754271

IUPAC13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(CN6CCCCC6)o5)nc34)c12
InChIInChI=1S/C22H20F2N6OS/c1-12-9-14(19(23)24)26-22-16(12)17-18(32-22)21-27-20(28-30(21)11-25-17)15-6-5-13(31-15)10-29-7-3-2-4-8-29/h5-6,9,11,19H,2-4,7-8,10H2,1H3
InChIKeyZBCZLJXAHWBKHE-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.38
Rot. Bonds4

About 13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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

13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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 (PubChem CID 50754271) has the molecular formula C22H20F2N6OS and a molecular weight of 454.51 g/mol. Its IUPAC name is 13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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.

Molecular Properties

Compound Name13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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
PubChem CID50754271
Molecular FormulaC22H20F2N6OS
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(CN6CCCCC6)o5)nc34)c12
InChIInChI=1S/C22H20F2N6OS/c1-12-9-14(19(23)24)26-22-16(12)17-18(32-22)21-27-20(28-30(21)11-25-17)15-6-5-13(31-15)10-29-7-3-2-4-8-29/h5-6,9,11,19H,2-4,7-8,10H2,1H3
InChIKeyZBCZLJXAHWBKHE-UHFFFAOYSA-N
XLogP5.38
TPSA72.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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?
The IUPAC name of 13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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 50754271) is 13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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.
What is the SMILES notation for 13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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?
The canonical SMILES for 13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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 is Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(CN6CCCCC6)o5)nc34)c12.
What is the InChIKey of 13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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?
The InChIKey is ZBCZLJXAHWBKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6OS/c1-12-9-14(19(23)24)26-22-16(12)17-18(32-22)21-27-20(28-30(21)11-25-17)15-6-5-13(31-15)10-29-7-3-2-4-8-29/h5-6,9,11,19H,2-4,7-8,10H2,1H3.
What are the key properties of 13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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?
13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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 has a molecular weight of 454.51 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-11-methyl-4-[5-(piperidin-1-ylmethyl)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 is sourced from PubChem (CID 50754271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).