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

C26H25ClN4O2 — CID 146487687

IUPAC4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(-c3ccnc(Cl)c3)cc2)c2cccn2n1
InChIInChI=1S/C26H25ClN4O2/c27-25-16-19(11-12-28-25)18-9-7-17(8-10-18)14-20-15-22(30-31-13-3-5-23(20)31)26(33)29-21-4-1-2-6-24(21)32/h3,5,7-13,15-16,21,24,32H,1-2,4,6,14H2,(H,29,33)/t21-,24-/m0/s1
InChIKeyAXSQBLCJZCBFAX-URXFXBBRSA-N
MW460.97 g/mol
LogP4.67
Rot. Bonds5

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

4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 146487687) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID146487687
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(-c3ccnc(Cl)c3)cc2)c2cccn2n1
InChIInChI=1S/C26H25ClN4O2/c27-25-16-19(11-12-28-25)18-9-7-17(8-10-18)14-20-15-22(30-31-13-3-5-23(20)31)26(33)29-21-4-1-2-6-24(21)32/h3,5,7-13,15-16,21,24,32H,1-2,4,6,14H2,(H,29,33)/t21-,24-/m0/s1
InChIKeyAXSQBLCJZCBFAX-URXFXBBRSA-N
XLogP4.67
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (CID 146487687) is 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is O=C(N[C@H]1CCCC[C@@H]1O)c1cc(Cc2ccc(-c3ccnc(Cl)c3)cc2)c2cccn2n1.
What is the InChIKey of 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is AXSQBLCJZCBFAX-URXFXBBRSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c27-25-16-19(11-12-28-25)18-9-7-17(8-10-18)14-20-15-22(30-31-13-3-5-23(20)31)26(33)29-21-4-1-2-6-24(21)32/h3,5,7-13,15-16,21,24,32H,1-2,4,6,14H2,(H,29,33)/t21-,24-/m0/s1.
What are the key properties of 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloro-4-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 146487687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).