13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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

C25H16F6N8S — CID 135623949

IUPAC13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cc6n(n5)C(C(F)(F)F)CC(c5ccc(F)cc5)N6)nc34)c12
InChIInChI=1S/C25H16F6N8S/c1-10-6-14(21(27)28)34-24-18(10)19-20(40-24)23-35-22(37-38(23)9-32-19)15-8-17-33-13(11-2-4-12(26)5-3-11)7-16(25(29,30)31)39(17)36-15/h2-6,8-9,13,16,21,33H,7H2,1H3
InChIKeyMGPLOAYWOIKPSY-UHFFFAOYSA-N
MW574.51 g/mol
LogP6.80
Rot. Bonds3

About 13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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

13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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 (PubChem CID 135623949) has the molecular formula C25H16F6N8S and a molecular weight of 574.51 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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.

Molecular Properties

Compound Name13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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
PubChem CID135623949
Molecular FormulaC25H16F6N8S
Molecular Weight574.51 g/mol
Exact Mass574.11
IUPAC Name13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cc6n(n5)C(C(F)(F)F)CC(c5ccc(F)cc5)N6)nc34)c12
InChIInChI=1S/C25H16F6N8S/c1-10-6-14(21(27)28)34-24-18(10)19-20(40-24)23-35-22(37-38(23)9-32-19)15-8-17-33-13(11-2-4-12(26)5-3-11)7-16(25(29,30)31)39(17)36-15/h2-6,8-9,13,16,21,33H,7H2,1H3
InChIKeyMGPLOAYWOIKPSY-UHFFFAOYSA-N
XLogP6.80
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.51
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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?
The IUPAC name of 13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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 135623949) is 13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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.
What is the SMILES notation for 13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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?
The canonical SMILES for 13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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 is Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cc6n(n5)C(C(F)(F)F)CC(c5ccc(F)cc5)N6)nc34)c12.
What is the InChIKey of 13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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?
The InChIKey is MGPLOAYWOIKPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N8S/c1-10-6-14(21(27)28)34-24-18(10)19-20(40-24)23-35-22(37-38(23)9-32-19)15-8-17-33-13(11-2-4-12(26)5-3-11)7-16(25(29,30)31)39(17)36-15/h2-6,8-9,13,16,21,33H,7H2,1H3.
What are the key properties of 13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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?
13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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 has a molecular weight of 574.51 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-4-[5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-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 is sourced from PubChem (CID 135623949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).