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

C32H37FN10 — CID 25158033

IUPAC3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)c(F)c2)nn1-c1cc(-c2ccncc2)c2c(n1)C1CCN2CC1
InChIInChI=1S/C32H37FN10/c33-26-19-23(3-4-27(26)41-17-9-24(10-18-41)40-13-1-2-14-40)36-32-38-31(34)43(39-32)28-20-25(21-5-11-35-12-6-21)30-29(37-28)22-7-15-42(30)16-8-22/h3-6,11-12,19-20,22,24H,1-2,7-10,13-18H2,(H3,34,36,38,39)
InChIKeyCOIABSGAHWQENQ-UHFFFAOYSA-N
MW580.72 g/mol
LogP4.95
Rot. Bonds6

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

3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 25158033) has the molecular formula C32H37FN10 and a molecular weight of 580.72 g/mol. Its IUPAC name is 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazole-3,5-diamine
PubChem CID25158033
Molecular FormulaC32H37FN10
Molecular Weight580.72 g/mol
Exact Mass580.32
IUPAC Name3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)c(F)c2)nn1-c1cc(-c2ccncc2)c2c(n1)C1CCN2CC1
InChIInChI=1S/C32H37FN10/c33-26-19-23(3-4-27(26)41-17-9-24(10-18-41)40-13-1-2-14-40)36-32-38-31(34)43(39-32)28-20-25(21-5-11-35-12-6-21)30-29(37-28)22-7-15-42(30)16-8-22/h3-6,11-12,19-20,22,24H,1-2,7-10,13-18H2,(H3,34,36,38,39)
InChIKeyCOIABSGAHWQENQ-UHFFFAOYSA-N
XLogP4.95
TPSA104.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.72
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-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-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-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-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazole-3,5-diamine (CID 25158033) is 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-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-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-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-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)c(F)c2)nn1-c1cc(-c2ccncc2)c2c(n1)C1CCN2CC1.
What is the InChIKey of 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazole-3,5-diamine?
The InChIKey is COIABSGAHWQENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN10/c33-26-19-23(3-4-27(26)41-17-9-24(10-18-41)40-13-1-2-14-40)36-32-38-31(34)43(39-32)28-20-25(21-5-11-35-12-6-21)30-29(37-28)22-7-15-42(30)16-8-22/h3-6,11-12,19-20,22,24H,1-2,7-10,13-18H2,(H3,34,36,38,39).
What are the key properties of 3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazole-3,5-diamine?
3-N-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]-1-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 580.72 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-(3-pyridin-4-yl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 25158033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).