4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

C27H26FN3O2 — CID 162475028

IUPAC4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1O)c1cc(Cc2ccc(-c3ccc(F)cc3)cc2)c2cccn2n1
InChIInChI=1S/C27H26FN3O2/c28-22-13-11-20(12-14-22)19-9-7-18(8-10-19)16-21-17-24(30-31-15-3-5-25(21)31)27(33)29-23-4-1-2-6-26(23)32/h3,5,7-15,17,23,26,32H,1-2,4,6,16H2,(H,29,33)/t23-,26-/m1/s1
InChIKeyUEWGEIOGKAKRCU-ZEQKJWHPSA-N
MW443.52 g/mol
LogP4.76
Rot. Bonds5

About 4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 162475028) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID162475028
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1O)c1cc(Cc2ccc(-c3ccc(F)cc3)cc2)c2cccn2n1
InChIInChI=1S/C27H26FN3O2/c28-22-13-11-20(12-14-22)19-9-7-18(8-10-19)16-21-17-24(30-31-15-3-5-25(21)31)27(33)29-23-4-1-2-6-26(23)32/h3,5,7-15,17,23,26,32H,1-2,4,6,16H2,(H,29,33)/t23-,26-/m1/s1
InChIKeyUEWGEIOGKAKRCU-ZEQKJWHPSA-N
XLogP4.76
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 169006602
N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 162475026
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 154674640
4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide
CID 146487751
7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
CID 134312578
5-cyclopropyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017486
N-[(1S,2S)-2-hydroxycyclohexyl]-5,6-dimethyl-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyridine-2-carboxamide
CID 129017580
N-(2-hydroxycyclopentyl)-5-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine-2-carboxamide
CID 146624273
5-(difluoromethyl)-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017476
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]thieno[2,3-b]pyridine-6-carboxamide
CID 150560056
5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 138571611
N-[(1S,2S)-2-hydroxycyclohexyl]-8-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-6-carboxamide
CID 134312590

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of 4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (CID 162475028) is 4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for 4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is O=C(N[C@@H]1CCCC[C@H]1O)c1cc(Cc2ccc(-c3ccc(F)cc3)cc2)c2cccn2n1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is UEWGEIOGKAKRCU-ZEQKJWHPSA-N. The full InChI is InChI=1S/C27H26FN3O2/c28-22-13-11-20(12-14-22)19-9-7-18(8-10-19)16-21-17-24(30-31-15-3-5-25(21)31)27(33)29-23-4-1-2-6-26(23)32/h3,5,7-15,17,23,26,32H,1-2,4,6,16H2,(H,29,33)/t23-,26-/m1/s1.
What are the key properties of 4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 162475028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).