N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

C26H32N4O3 — CID 154674640

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESCC(C)CNC(=O)c1cccc(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)nn3cccc23)c1
InChIInChI=1S/C26H32N4O3/c1-17(2)16-27-25(32)19-8-5-7-18(13-19)14-20-15-22(29-30-12-6-10-23(20)30)26(33)28-21-9-3-4-11-24(21)31/h5-8,10,12-13,15,17,21,24,31H,3-4,9,11,14,16H2,1-2H3,(H,27,32)(H,28,33)/t21-,24-/m0/s1
InChIKeyQDOJCBMUHHYUFU-URXFXBBRSA-N
MW448.57 g/mol
LogP3.34
Rot. Bonds7

About N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 154674640) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID154674640
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESCC(C)CNC(=O)c1cccc(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)nn3cccc23)c1
InChIInChI=1S/C26H32N4O3/c1-17(2)16-27-25(32)19-8-5-7-18(13-19)14-20-15-22(29-30-12-6-10-23(20)30)26(33)28-21-9-3-4-11-24(21)31/h5-8,10,12-13,15,17,21,24,31H,3-4,9,11,14,16H2,1-2H3,(H,27,32)(H,28,33)/t21-,24-/m0/s1
InChIKeyQDOJCBMUHHYUFU-URXFXBBRSA-N
XLogP3.34
TPSA95.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[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
3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)benzamide
CID 111123246
3-(2-aminoethyl)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 107211868
N,3-bis(2-methylpropyl)benzamide
CID 176945198
5-cyclopropyl-N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017486
N-[(1S,2S)-2-hydroxycyclohexyl]-6-methyl-5-(pyrazolo[1,5-a]pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 156753223
5-[(4-fluoro-3-methoxyphenyl)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 138571611
3-[(3-cyclopropyl-2,5-dioxoimidazolidin-1-yl)methyl]-N-(2-methylpropyl)benzamide
CID 86883330
5-(difluoromethyl)-N-[(1S,2S)-2-hydroxycyclopentyl]-4-[(4-pyrazol-1-ylphenyl)methyl]pyridine-2-carboxamide
CID 129017476
3-[(4-chloropyrazol-1-yl)methyl]-N-(2-methylpropyl)benzamide
CID 3238106

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (CID 154674640) is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is CC(C)CNC(=O)c1cccc(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)nn3cccc23)c1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is QDOJCBMUHHYUFU-URXFXBBRSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17(2)16-27-25(32)19-8-5-7-18(13-19)14-20-15-22(29-30-12-6-10-23(20)30)26(33)28-21-9-3-4-11-24(21)31/h5-8,10,12-13,15,17,21,24,31H,3-4,9,11,14,16H2,1-2H3,(H,27,32)(H,28,33)/t21-,24-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 154674640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).