(1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene

C22H19FN6 — CID 134439636

IUPAC(1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESCn1cc(-c2cc(-c3c(-c4ccc(F)cn4)nc4n3[C@H]3CC[C@@H]4C3)ccn2)cn1
InChIInChI=1S/C22H19FN6/c1-28-12-15(10-26-28)19-9-13(6-7-24-19)21-20(18-5-3-16(23)11-25-18)27-22-14-2-4-17(8-14)29(21)22/h3,5-7,9-12,14,17H,2,4,8H2,1H3/t14-,17+/m1/s1
InChIKeyOKJBNDABXTVZHD-PBHICJAKSA-N
MW386.43 g/mol
LogP4.37
Rot. Bonds3

About (1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene

(1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene (PubChem CID 134439636) has the molecular formula C22H19FN6 and a molecular weight of 386.43 g/mol. Its IUPAC name is (1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene.

Molecular Properties

Compound Name(1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene
PubChem CID134439636
Molecular FormulaC22H19FN6
Molecular Weight386.43 g/mol
Exact Mass386.17
IUPAC Name(1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESCn1cc(-c2cc(-c3c(-c4ccc(F)cn4)nc4n3[C@H]3CC[C@@H]4C3)ccn2)cn1
InChIInChI=1S/C22H19FN6/c1-28-12-15(10-26-28)19-9-13(6-7-24-19)21-20(18-5-3-16(23)11-25-18)27-22-14-2-4-17(8-14)29(21)22/h3,5-7,9-12,14,17H,2,4,8H2,1H3/t14-,17+/m1/s1
InChIKeyOKJBNDABXTVZHD-PBHICJAKSA-N
XLogP4.37
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
The IUPAC name of (1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene (CID 134439636) is (1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene.
What is the SMILES notation for (1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
The canonical SMILES for (1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene is Cn1cc(-c2cc(-c3c(-c4ccc(F)cn4)nc4n3[C@H]3CC[C@@H]4C3)ccn2)cn1.
What is the InChIKey of (1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
The InChIKey is OKJBNDABXTVZHD-PBHICJAKSA-N. The full InChI is InChI=1S/C22H19FN6/c1-28-12-15(10-26-28)19-9-13(6-7-24-19)21-20(18-5-3-16(23)11-25-18)27-22-14-2-4-17(8-14)29(21)22/h3,5-7,9-12,14,17H,2,4,8H2,1H3/t14-,17+/m1/s1.
What are the key properties of (1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
(1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene has a molecular weight of 386.43 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-4-(5-fluoro-2-pyridinyl)-3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene is sourced from PubChem (CID 134439636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).