5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C23H25N3O3 — CID 155012518

IUPAC5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc3c(c2)CCO3)c2cccnn12
InChIInChI=1S/C23H25N3O3/c27-21-6-2-1-4-18(21)25-23(28)20-14-17(19-5-3-10-24-26(19)20)13-15-7-8-22-16(12-15)9-11-29-22/h3,5,7-8,10,12,14,18,21,27H,1-2,4,6,9,11,13H2,(H,25,28)/t18-,21-/m0/s1
InChIKeyAGBMFCIVSNCUIR-RXVVDRJESA-N
MW391.47 g/mol
LogP2.89
Rot. Bonds4

About 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide

5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 155012518) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID155012518
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc3c(c2)CCO3)c2cccnn12
InChIInChI=1S/C23H25N3O3/c27-21-6-2-1-4-18(21)25-23(28)20-14-17(19-5-3-10-24-26(19)20)13-15-7-8-22-16(12-15)9-11-29-22/h3,5,7-8,10,12,14,18,21,27H,1-2,4,6,9,11,13H2,(H,25,28)/t18-,21-/m0/s1
InChIKeyAGBMFCIVSNCUIR-RXVVDRJESA-N
XLogP2.89
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(4-bromophenyl)methyl]pyrrolo[1,2-b]pyridazin-7-yl]-2-[(1R,2S)-2-hydroxycyclohexyl]ethanone
CID 158054142
N-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-1,3-benzodioxole-4-carboxamide
CID 162482301
N-cyclopentyl-2-(3,4-dihydro-2H-chromen-6-yl)acetamide
CID 110771100
N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 49055001
N-(2-bromocyclohexyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 114311850
trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide
CID 99633719
2-[(1R,2S)-2-hydroxycyclohexyl]-1-[5-[[4-(1,3-thiazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazin-7-yl]ethanone
CID 161155664
2-fluoro-N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-5-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 137404570
N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-hydroxycyclopentane-1-carboxamide
CID 110015662
N-[2-(aminomethyl)cyclopentyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62955860
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
5-cyclopropyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017486

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 155012518) is 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc3c(c2)CCO3)c2cccnn12.
What is the InChIKey of 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is AGBMFCIVSNCUIR-RXVVDRJESA-N. The full InChI is InChI=1S/C23H25N3O3/c27-21-6-2-1-4-18(21)25-23(28)20-14-17(19-5-3-10-24-26(19)20)13-15-7-8-22-16(12-15)9-11-29-22/h3,5,7-8,10,12,14,18,21,27H,1-2,4,6,9,11,13H2,(H,25,28)/t18-,21-/m0/s1.
What are the key properties of 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 155012518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).