3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine

C31H39FN8 — CID 66995455

IUPAC3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine
SMILESCC1(C)[C@H]2Cc3ccc(-n4nc(Nc5ccc(N6CCN(C7CC8CCC7C8)CC6)c(F)c5)nc4N)nc3[C@@H]1C2
InChIInChI=1S/C31H39FN8/c1-31(2)21-15-20-5-8-27(35-28(20)23(31)16-21)40-29(33)36-30(37-40)34-22-6-7-25(24(32)17-22)38-9-11-39(12-10-38)26-14-18-3-4-19(26)13-18/h5-8,17-19,21,23,26H,3-4,9-16H2,1-2H3,(H3,33,34,36,37)/t18?,19?,21-,23-,26?/m0/s1
InChIKeyUBURDQMRRGDLQG-RACBABAWSA-N
MW542.71 g/mol
LogP5.12
Rot. Bonds5

About 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine

3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 66995455) has the molecular formula C31H39FN8 and a molecular weight of 542.71 g/mol. Its IUPAC name is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine
PubChem CID66995455
Molecular FormulaC31H39FN8
Molecular Weight542.71 g/mol
Exact Mass542.33
IUPAC Name3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine
SMILESCC1(C)[C@H]2Cc3ccc(-n4nc(Nc5ccc(N6CCN(C7CC8CCC7C8)CC6)c(F)c5)nc4N)nc3[C@@H]1C2
InChIInChI=1S/C31H39FN8/c1-31(2)21-15-20-5-8-27(35-28(20)23(31)16-21)40-29(33)36-30(37-40)34-22-6-7-25(24(32)17-22)38-9-11-39(12-10-38)26-14-18-3-4-19(26)13-18/h5-8,17-19,21,23,26H,3-4,9-16H2,1-2H3,(H3,33,34,36,37)/t18?,19?,21-,23-,26?/m0/s1
InChIKeyUBURDQMRRGDLQG-RACBABAWSA-N
XLogP5.12
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine (CID 66995455) is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine is CC1(C)[C@H]2Cc3ccc(-n4nc(Nc5ccc(N6CCN(C7CC8CCC7C8)CC6)c(F)c5)nc4N)nc3[C@@H]1C2.
What is the InChIKey of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine?
The InChIKey is UBURDQMRRGDLQG-RACBABAWSA-N. The full InChI is InChI=1S/C31H39FN8/c1-31(2)21-15-20-5-8-27(35-28(20)23(31)16-21)40-29(33)36-30(37-40)34-22-6-7-25(24(32)17-22)38-9-11-39(12-10-38)26-14-18-3-4-19(26)13-18/h5-8,17-19,21,23,26H,3-4,9-16H2,1-2H3,(H3,33,34,36,37)/t18?,19?,21-,23-,26?/m0/s1.
What are the key properties of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine?
3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 542.71 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluorophenyl]-1-[(1R,9R)-10,10-dimethyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-trien-4-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66995455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).