11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene

C16H7ClF5N5 — CID 170547188

IUPAC11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
SMILESFc1cccc(F)c1C1=Nc2c(cc(C(F)(F)F)nc2Cl)-c2[nH]ncc2N1
InChIInChI=1S/C16H7ClF5N5/c17-14-13-6(4-10(25-14)16(20,21)22)12-9(5-23-27-12)24-15(26-13)11-7(18)2-1-3-8(11)19/h1-5H,(H,23,27)(H,24,26)
InChIKeyLDRCLTWAXLFUEC-UHFFFAOYSA-N
MW399.71 g/mol
LogP4.93
Rot. Bonds1

About 11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene

11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene (PubChem CID 170547188) has the molecular formula C16H7ClF5N5 and a molecular weight of 399.71 g/mol. Its IUPAC name is 11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene.

Molecular Properties

Compound Name11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
PubChem CID170547188
Molecular FormulaC16H7ClF5N5
Molecular Weight399.71 g/mol
Exact Mass399.03
IUPAC Name11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene
SMILESFc1cccc(F)c1C1=Nc2c(cc(C(F)(F)F)nc2Cl)-c2[nH]ncc2N1
InChIInChI=1S/C16H7ClF5N5/c17-14-13-6(4-10(25-14)16(20,21)22)12-9(5-23-27-12)24-15(26-13)11-7(18)2-1-3-8(11)19/h1-5H,(H,23,27)(H,24,26)
InChIKeyLDRCLTWAXLFUEC-UHFFFAOYSA-N
XLogP4.93
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.71
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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7-chloro-5-[2-(2,3-difluorophenyl)ethyl]-1H-pyrazolo[4,3-b]pyridine
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N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-6-fluoro-5-methylpyridin-3-amine
CID 68722181
5-chloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine
CID 68722760
2-fluoro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine
CID 68722815
6-fluoro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine
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3-N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-N,2-N-dimethyl-5-(trifluoromethyl)pyridine-2,3-diamine
CID 68723842
5-chloro-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-2-amine
CID 68724416
N-[3-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]pyridin-2-amine
CID 69156554
N-[(2-chlorophenyl)methyl]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridin-3-amine
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2-chloro-5-methyl-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyridin-3-amine
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Frequently Asked Questions

What is the IUPAC name of 11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene?
The IUPAC name of 11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene (CID 170547188) is 11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene.
What is the SMILES notation for 11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene?
The canonical SMILES for 11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene is Fc1cccc(F)c1C1=Nc2c(cc(C(F)(F)F)nc2Cl)-c2[nH]ncc2N1.
What is the InChIKey of 11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene?
The InChIKey is LDRCLTWAXLFUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF5N5/c17-14-13-6(4-10(25-14)16(20,21)22)12-9(5-23-27-12)24-15(26-13)11-7(18)2-1-3-8(11)19/h1-5H,(H,23,27)(H,24,26).
What are the key properties of 11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene?
11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene has a molecular weight of 399.71 g/mol, XLogP of 4.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-8-(2,6-difluorophenyl)-13-(trifluoromethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene is sourced from PubChem (CID 170547188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).