11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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

C24H16F3N11S — CID 19617252

IUPAC11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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
SMILESCc1c(-c2cc(C(F)(F)F)nc3sc4c(ncn5nc(Cn6nnc(-c7ccccc7)n6)nc45)c23)cnn1C
InChIInChI=1S/C24H16F3N11S/c1-12-15(9-29-36(12)2)14-8-16(24(25,26)27)30-23-18(14)19-20(39-23)22-31-17(33-37(22)11-28-19)10-38-34-21(32-35-38)13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
InChIKeyRNMJPRPGLGBSBK-UHFFFAOYSA-N
MW547.53 g/mol
LogP4.32
Rot. Bonds4

About 11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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

11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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 19617252) has the molecular formula C24H16F3N11S and a molecular weight of 547.53 g/mol. Its IUPAC name is 11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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 Name11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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 CID19617252
Molecular FormulaC24H16F3N11S
Molecular Weight547.53 g/mol
Exact Mass547.13
IUPAC Name11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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
SMILESCc1c(-c2cc(C(F)(F)F)nc3sc4c(ncn5nc(Cn6nnc(-c7ccccc7)n6)nc45)c23)cnn1C
InChIInChI=1S/C24H16F3N11S/c1-12-15(9-29-36(12)2)14-8-16(24(25,26)27)30-23-18(14)19-20(39-23)22-31-17(33-37(22)11-28-19)10-38-34-21(32-35-38)13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3
InChIKeyRNMJPRPGLGBSBK-UHFFFAOYSA-N
XLogP4.32
TPSA117.39 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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

TH1020
CID 124203921
1-[1-({4-[3-phenyl-5-(1,3-thiazol-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24971394
2-[Phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]thiazole
CID 3011483
4-[4-[(3-Methyl-2-thienyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011486
1-(2-Fluorobenzyl)-4-(2-thiazolyl)-1H-pyrazolo[3,4-d]pyrimidine-6-amine
CID 22015509
2-methyl-N-(3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)benzo[d]thiazol-5-amine
CID 24815998
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[3,2-c]pyridine
CID 53262575
3-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 53262678
2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 54759346
3-((5-((1,2,4)Triazolo(1,5-a)pyridin-6-yl)-4-(6-methylpyridin-2-yl)thiazol-2-ylamino)methyl)benzonitrile
CID 70682755
N-[(3-fluorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70695370
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-(4-quinolin-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 56952889

Frequently Asked Questions

What is the IUPAC name of 11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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 11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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 19617252) is 11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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 11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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 11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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 Cc1c(-c2cc(C(F)(F)F)nc3sc4c(ncn5nc(Cn6nnc(-c7ccccc7)n6)nc45)c23)cnn1C.
What is the InChIKey of 11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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 RNMJPRPGLGBSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N11S/c1-12-15(9-29-36(12)2)14-8-16(24(25,26)27)30-23-18(14)19-20(39-23)22-31-17(33-37(22)11-28-19)10-38-34-21(32-35-38)13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3.
What are the key properties of 11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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?
11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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 547.53 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,5-dimethylpyrazol-4-yl)-4-[(5-phenyltetrazol-2-yl)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 19617252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).