N-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide

C35H36FN7O3 — CID 118158304

IUPACN-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide
SMILESO=C(NCC(O)C[C@H]1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1)c1ccccc1O
InChIInChI=1S/C35H36FN7O3/c36-25-7-3-6-24(19-25)29-10-5-16-42(29)34-14-13-32-37-21-30(43(32)40-34)28-9-4-12-33(39-28)41-17-15-23(22-41)18-26(44)20-38-35(46)27-8-1-2-11-31(27)45/h1-4,6-9,11-14,19,21,23,26,29,44-45H,5,10,15-18,20,22H2,(H,38,46)/t23-,26?,29-/m1/s1
InChIKeyATBJMVHCCNBFPV-WMKGGLNKSA-N
MW621.72 g/mol
LogP4.98
Rot. Bonds9

About N-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide

N-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide (PubChem CID 118158304) has the molecular formula C35H36FN7O3 and a molecular weight of 621.72 g/mol. Its IUPAC name is N-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide
PubChem CID118158304
Molecular FormulaC35H36FN7O3
Molecular Weight621.72 g/mol
Exact Mass621.29
IUPAC NameN-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide
SMILESO=C(NCC(O)C[C@H]1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1)c1ccccc1O
InChIInChI=1S/C35H36FN7O3/c36-25-7-3-6-24(19-25)29-10-5-16-42(29)34-14-13-32-37-21-30(43(32)40-34)28-9-4-12-33(39-28)41-17-15-23(22-41)18-26(44)20-38-35(46)27-8-1-2-11-31(27)45/h1-4,6-9,11-14,19,21,23,26,29,44-45H,5,10,15-18,20,22H2,(H,38,46)/t23-,26?,29-/m1/s1
InChIKeyATBJMVHCCNBFPV-WMKGGLNKSA-N
XLogP4.98
TPSA119.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.72
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide (CID 118158304) is N-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide is O=C(NCC(O)C[C@H]1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)C1)c1ccccc1O.
What is the InChIKey of N-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide?
The InChIKey is ATBJMVHCCNBFPV-WMKGGLNKSA-N. The full InChI is InChI=1S/C35H36FN7O3/c36-25-7-3-6-24(19-25)29-10-5-16-42(29)34-14-13-32-37-21-30(43(32)40-34)28-9-4-12-33(39-28)41-17-15-23(22-41)18-26(44)20-38-35(46)27-8-1-2-11-31(27)45/h1-4,6-9,11-14,19,21,23,26,29,44-45H,5,10,15-18,20,22H2,(H,38,46)/t23-,26?,29-/m1/s1.
What are the key properties of N-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide?
N-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide has a molecular weight of 621.72 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]pyrrolidin-3-yl]-2-hydroxypropyl]-2-hydroxybenzamide is sourced from PubChem (CID 118158304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).