3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine

C34H40FN9 — CID 44610486

IUPAC3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine
SMILESCc1cccc(-c2nnc(-n3nc(Nc4ccc(N5CCC(N6CCCC6)CC5)c(F)c4)nc3N)c3c2C2CCC3CC2)c1
InChIInChI=1S/C34H40FN9/c1-21-5-4-6-24(19-21)31-29-22-7-9-23(10-8-22)30(29)32(40-39-31)44-33(36)38-34(41-44)37-25-11-12-28(27(35)20-25)43-17-13-26(14-18-43)42-15-2-3-16-42/h4-6,11-12,19-20,22-23,26H,2-3,7-10,13-18H2,1H3,(H3,36,37,38,41)
InChIKeyABDQGMVDDYZCJM-UHFFFAOYSA-N
MW593.76 g/mol
LogP6.32
Rot. Bonds6

About 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine

3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 44610486) has the molecular formula C34H40FN9 and a molecular weight of 593.76 g/mol. Its IUPAC name is 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine
PubChem CID44610486
Molecular FormulaC34H40FN9
Molecular Weight593.76 g/mol
Exact Mass593.34
IUPAC Name3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine
SMILESCc1cccc(-c2nnc(-n3nc(Nc4ccc(N5CCC(N6CCCC6)CC5)c(F)c4)nc3N)c3c2C2CCC3CC2)c1
InChIInChI=1S/C34H40FN9/c1-21-5-4-6-24(19-21)31-29-22-7-9-23(10-8-22)30(29)32(40-39-31)44-33(36)38-34(41-44)37-25-11-12-28(27(35)20-25)43-17-13-26(14-18-43)42-15-2-3-16-42/h4-6,11-12,19-20,22-23,26H,2-3,7-10,13-18H2,1H3,(H3,36,37,38,41)
InChIKeyABDQGMVDDYZCJM-UHFFFAOYSA-N
XLogP6.32
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.76
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-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-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine (CID 44610486) is 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine is Cc1cccc(-c2nnc(-n3nc(Nc4ccc(N5CCC(N6CCCC6)CC5)c(F)c4)nc3N)c3c2C2CCC3CC2)c1.
What is the InChIKey of 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine?
The InChIKey is ABDQGMVDDYZCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN9/c1-21-5-4-6-24(19-21)31-29-22-7-9-23(10-8-22)30(29)32(40-39-31)44-33(36)38-34(41-44)37-25-11-12-28(27(35)20-25)43-17-13-26(14-18-43)42-15-2-3-16-42/h4-6,11-12,19-20,22-23,26H,2-3,7-10,13-18H2,1H3,(H3,36,37,38,41).
What are the key properties of 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine?
3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 593.76 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-[6-(3-methylphenyl)-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 44610486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).