5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole

C30H32FN7O2 — CID 56969439

IUPAC5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole
SMILESCOCCCOc1cccc(F)c1CN1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)C1
InChIInChI=1S/C30H32FN7O2/c1-39-15-4-16-40-29-7-2-6-26(31)25(29)19-37-14-3-5-22(18-37)28-20-38(36-34-28)23-8-9-27-24(17-23)30(35-33-27)21-10-12-32-13-11-21/h2,6-13,17,20,22H,3-5,14-16,18-19H2,1H3,(H,33,35)/t22-/m1/s1
InChIKeyDSBXEWFZFRBBNF-JOCHJYFZSA-N
MW541.63 g/mol
LogP5.14
Rot. Bonds10

About 5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole

5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole (PubChem CID 56969439) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is 5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole.

Molecular Properties

Compound Name5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole
PubChem CID56969439
Molecular FormulaC30H32FN7O2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC Name5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole
SMILESCOCCCOc1cccc(F)c1CN1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)C1
InChIInChI=1S/C30H32FN7O2/c1-39-15-4-16-40-29-7-2-6-26(31)25(29)19-37-14-3-5-22(18-37)28-20-38(36-34-28)23-8-9-27-24(17-23)30(35-33-27)21-10-12-32-13-11-21/h2,6-13,17,20,22H,3-5,14-16,18-19H2,1H3,(H,33,35)/t22-/m1/s1
InChIKeyDSBXEWFZFRBBNF-JOCHJYFZSA-N
XLogP5.14
TPSA93.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole?
The IUPAC name of 5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole (CID 56969439) is 5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole.
What is the SMILES notation for 5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole?
The canonical SMILES for 5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole is COCCCOc1cccc(F)c1CN1CCC[C@@H](c2cn(-c3ccc4[nH]nc(-c5ccncc5)c4c3)nn2)C1.
What is the InChIKey of 5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole?
The InChIKey is DSBXEWFZFRBBNF-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-39-15-4-16-40-29-7-2-6-26(31)25(29)19-37-14-3-5-22(18-37)28-20-38(36-34-28)23-8-9-27-24(17-23)30(35-33-27)21-10-12-32-13-11-21/h2,6-13,17,20,22H,3-5,14-16,18-19H2,1H3,(H,33,35)/t22-/m1/s1.
What are the key properties of 5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole?
5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole has a molecular weight of 541.63 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3R)-1-[[2-fluoro-6-(3-methoxypropoxy)phenyl]methyl]piperidin-3-yl]triazol-1-yl]-3-pyridin-4-yl-1H-indazole is sourced from PubChem (CID 56969439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).