4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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

C22H16F3N7OS — CID 19498070

IUPAC4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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
SMILESCc1cc(C)n(Cc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)n1
InChIInChI=1S/C22H16F3N7OS/c1-10-6-15(22(23,24)25)27-21-16(10)17-18(34-21)20-28-19(30-32(20)9-26-17)14-5-4-13(33-14)8-31-12(3)7-11(2)29-31/h4-7,9H,8H2,1-3H3
InChIKeyRIYIMCYCVXGKDM-UHFFFAOYSA-N
MW483.48 g/mol
LogP5.34
Rot. Bonds3

About 4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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

4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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 (PubChem CID 19498070) has the molecular formula C22H16F3N7OS and a molecular weight of 483.48 g/mol. Its IUPAC name is 4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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.

Molecular Properties

Compound Name4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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
PubChem CID19498070
Molecular FormulaC22H16F3N7OS
Molecular Weight483.48 g/mol
Exact Mass483.11
IUPAC Name4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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
SMILESCc1cc(C)n(Cc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)n1
InChIInChI=1S/C22H16F3N7OS/c1-10-6-15(22(23,24)25)27-21-16(10)17-18(34-21)20-28-19(30-32(20)9-26-17)14-5-4-13(33-14)8-31-12(3)7-11(2)29-31/h4-7,9H,8H2,1-3H3
InChIKeyRIYIMCYCVXGKDM-UHFFFAOYSA-N
XLogP5.34
TPSA86.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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 with MolForge

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Related Compounds

4-(1-Benzofuran-2-yl)-2-[1-(imidazo[1,2-b]pyridazin-2-ylmethyl)piperidin-4-yl]-1,3-thiazole
CID 166627360
2-(furan-2-yl)-10,10-dimethyl-10,11-dihydro-8H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 660937
2-(2-Furyl)-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 773036
N-(furan-2-ylmethyl)-4-propyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine
CID 2005500
4-(Furan-2-yl)-2-[2-[3-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]ethyl]-1,3-thiazole
CID 2370217
2-(2-Furyl)-5-methyl-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 666880
N-(furan-2-ylmethyl)-4-isopropyl-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-7-amine
CID 2025919
2-(2-Furyl)-8,8,10,10-tetramethyl-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 1068334
2-(((8,9,10,11-Tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl)thio)benzo[d]oxazole
CID 1111993
2-[(1,3-Benzoxazol-2-ylsulfanyl)methyl]-8,8,10,10-tetramethyl-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 1111994
2-{5-[(3-Chloro-4-fluorophenoxy)methyl]-2-furyl}-7,9-dimethylpyrido[3',2':4,5]thieno[2,3-E][1,2,4]triazolo[1,5-C]pyrimidine
CID 19589111
9-(Difluoromethyl)-2-{5-[(4-fluorophenoxy)methyl]furan-2-yl}-7-methylpyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 19589189

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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?
The IUPAC name of 4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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 19498070) is 4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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.
What is the SMILES notation for 4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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?
The canonical SMILES for 4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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 is Cc1cc(C)n(Cc2ccc(-c3nc4c5sc6nc(C(F)(F)F)cc(C)c6c5ncn4n3)o2)n1.
What is the InChIKey of 4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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?
The InChIKey is RIYIMCYCVXGKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7OS/c1-10-6-15(22(23,24)25)27-21-16(10)17-18(34-21)20-28-19(30-32(20)9-26-17)14-5-4-13(33-14)8-31-12(3)7-11(2)29-31/h4-7,9H,8H2,1-3H3.
What are the key properties of 4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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?
4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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 has a molecular weight of 483.48 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-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 is sourced from PubChem (CID 19498070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).