4-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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

C23H16ClF2N7S — CID 19589646

IUPAC4-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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
SMILESCc1nn(C(C)c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1Cl
InChIInChI=1S/C23H16ClF2N7S/c1-11-15(24)9-32(30-11)12(2)21-29-22-19-18(27-10-33(22)31-21)17-14(13-6-4-3-5-7-13)8-16(20(25)26)28-23(17)34-19/h3-10,12,20H,1-2H3
InChIKeyNUVPFYLRMKTZLR-UHFFFAOYSA-N
MW495.95 g/mol
LogP6.26
Rot. Bonds4

About 4-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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 19589646) has the molecular formula C23H16ClF2N7S and a molecular weight of 495.95 g/mol. Its IUPAC name is 4-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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 CID19589646
Molecular FormulaC23H16ClF2N7S
Molecular Weight495.95 g/mol
Exact Mass495.08
IUPAC Name4-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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
SMILESCc1nn(C(C)c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1Cl
InChIInChI=1S/C23H16ClF2N7S/c1-11-15(24)9-32(30-11)12(2)21-29-22-19-18(27-10-33(22)31-21)17-14(13-6-4-3-5-7-13)8-16(20(25)26)28-23(17)34-19/h3-10,12,20H,1-2H3
InChIKeyNUVPFYLRMKTZLR-UHFFFAOYSA-N
XLogP6.26
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.95
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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

2-[Phenyl-[4-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]thiazole
CID 3011483
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
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
4-[4-[(3-Methyl-2-thienyl)-(2-pyridyl)methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine
CID 3011489
N-benzyl-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70682754
N-[(2-chlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70682756
N-[(2-methylphenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70682757
N-[(3,5-dimethylphenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70682763
N-[(3-methylphenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70684836
N-[(3-chlorophenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70689057
N-[(4-methylphenyl)methyl]-4-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,3-thiazol-2-amine
CID 70691169

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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 19589646) is 4-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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 Cc1nn(C(C)c2nc3c4sc5nc(C(F)F)cc(-c6ccccc6)c5c4ncn3n2)cc1Cl.
What is the InChIKey of 4-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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 NUVPFYLRMKTZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N7S/c1-11-15(24)9-32(30-11)12(2)21-29-22-19-18(27-10-33(22)31-21)17-14(13-6-4-3-5-7-13)8-16(20(25)26)28-23(17)34-19/h3-10,12,20H,1-2H3.
What are the key properties of 4-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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 495.95 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloro-3-methylpyrazol-1-yl)ethyl]-13-(difluoromethyl)-11-phenyl-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 19589646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).