N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide

C44H52FN7O3 — CID 163593233

IUPACN-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CC23CCC2(CC3)CC2NC(O)c2cc(F)cnc2Oc2cccc(-c3cccc(CCN4CC5(CC5)NC5(CC5)C4)c3)c2)nn1C
InChIInChI=1S/C44H52FN7O3/c1-28-19-35(49-51(28)2)39(54)48-37-24-42(37)12-10-41(11-13-42)23-36(41)47-38(53)34-22-32(45)25-46-40(34)55-33-8-4-7-31(21-33)30-6-3-5-29(20-30)9-18-52-26-43(14-15-43)50-44(27-52)16-17-44/h3-8,19-22,25,36-38,47,50,53H,9-18,23-24,26-27H2,1-2H3,(H,48,54)
InChIKeyGRGUNXKSNWZUHG-UHFFFAOYSA-N
MW745.94 g/mol
LogP6.34
Rot. Bonds11

About N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide

N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 163593233) has the molecular formula C44H52FN7O3 and a molecular weight of 745.94 g/mol. Its IUPAC name is N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID163593233
Molecular FormulaC44H52FN7O3
Molecular Weight745.94 g/mol
Exact Mass745.41
IUPAC NameN-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2CC23CCC2(CC3)CC2NC(O)c2cc(F)cnc2Oc2cccc(-c3cccc(CCN4CC5(CC5)NC5(CC5)C4)c3)c2)nn1C
InChIInChI=1S/C44H52FN7O3/c1-28-19-35(49-51(28)2)39(54)48-37-24-42(37)12-10-41(11-13-42)23-36(41)47-38(53)34-22-32(45)25-46-40(34)55-33-8-4-7-31(21-33)30-6-3-5-29(20-30)9-18-52-26-43(14-15-43)50-44(27-52)16-17-44/h3-8,19-22,25,36-38,47,50,53H,9-18,23-24,26-27H2,1-2H3,(H,48,54)
InChIKeyGRGUNXKSNWZUHG-UHFFFAOYSA-N
XLogP6.34
TPSA116.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.94
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide 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 N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide (CID 163593233) is N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NC2CC23CCC2(CC3)CC2NC(O)c2cc(F)cnc2Oc2cccc(-c3cccc(CCN4CC5(CC5)NC5(CC5)C4)c3)c2)nn1C.
What is the InChIKey of N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is GRGUNXKSNWZUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52FN7O3/c1-28-19-35(49-51(28)2)39(54)48-37-24-42(37)12-10-41(11-13-42)23-36(41)47-38(53)34-22-32(45)25-46-40(34)55-33-8-4-7-31(21-33)30-6-3-5-29(20-30)9-18-52-26-43(14-15-43)50-44(27-52)16-17-44/h3-8,19-22,25,36-38,47,50,53H,9-18,23-24,26-27H2,1-2H3,(H,48,54).
What are the key properties of N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide?
N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 745.94 g/mol, XLogP of 6.34, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[2-[3-[3-[2-(4,9-diazadispiro[2.1.25.33]decan-9-yl)ethyl]phenyl]phenoxy]-5-fluoro-3-pyridinyl]-hydroxymethyl]amino]dispiro[2.2.26.23]decan-8-yl]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 163593233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).