N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

C26H26N4O3 — CID 162475026

IUPACN-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1O)c1cc(Cc2ccc(-c3cc[nH]c(=O)c3)cc2)c2cccn2n1
InChIInChI=1S/C26H26N4O3/c31-24-6-2-1-4-21(24)28-26(33)22-15-20(23-5-3-13-30(23)29-22)14-17-7-9-18(10-8-17)19-11-12-27-25(32)16-19/h3,5,7-13,15-16,21,24,31H,1-2,4,6,14H2,(H,27,32)(H,28,33)/t21-,24-/m1/s1
InChIKeyYPDAEPHEUWEYDW-ZJSXRUAMSA-N
MW442.52 g/mol
LogP3.31
Rot. Bonds5

About N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 162475026) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID162475026
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC NameN-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1O)c1cc(Cc2ccc(-c3cc[nH]c(=O)c3)cc2)c2cccn2n1
InChIInChI=1S/C26H26N4O3/c31-24-6-2-1-4-21(24)28-26(33)22-15-20(23-5-3-13-30(23)29-22)14-17-7-9-18(10-8-17)19-11-12-27-25(32)16-19/h3,5,7-13,15-16,21,24,31H,1-2,4,6,14H2,(H,27,32)(H,28,33)/t21-,24-/m1/s1
InChIKeyYPDAEPHEUWEYDW-ZJSXRUAMSA-N
XLogP3.31
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 162475028
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
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
7-[(4-fluorophenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]-1-methylpyrrolo[3,2-b]pyridine-5-carboxamide
CID 134312578
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]thieno[2,3-b]pyridine-6-carboxamide
CID 150560056
5-(difluoromethyl)-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017476
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
N-[(2S)-2-hydroxycyclopentyl]-5-methoxy-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129045248

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (CID 162475026) is N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is O=C(N[C@@H]1CCCC[C@H]1O)c1cc(Cc2ccc(-c3cc[nH]c(=O)c3)cc2)c2cccn2n1.
What is the InChIKey of N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is YPDAEPHEUWEYDW-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H26N4O3/c31-24-6-2-1-4-21(24)28-26(33)22-15-20(23-5-3-13-30(23)29-22)14-17-7-9-18(10-8-17)19-11-12-27-25(32)16-19/h3,5,7-13,15-16,21,24,31H,1-2,4,6,14H2,(H,27,32)(H,28,33)/t21-,24-/m1/s1.
What are the key properties of N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 162475026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).