4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

C27H25N5O2 — CID 151866896

IUPAC4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESN#Cc1cncc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)c1
InChIInChI=1S/C27H25N5O2/c28-15-19-13-22(17-29-16-19)20-9-7-18(8-10-20)12-21-14-24(31-32-11-3-5-25(21)32)27(34)30-23-4-1-2-6-26(23)33/h3,5,7-11,13-14,16-17,23,26,33H,1-2,4,6,12H2,(H,30,34)/t23-,26-/m0/s1
InChIKeySLWBTCDSITWLMT-OZXSUGGESA-N
MW451.53 g/mol
LogP3.89
Rot. Bonds5

About 4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 151866896) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID151866896
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESN#Cc1cncc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)c1
InChIInChI=1S/C27H25N5O2/c28-15-19-13-22(17-29-16-19)20-9-7-18(8-10-20)12-21-14-24(31-32-11-3-5-25(21)32)27(34)30-23-4-1-2-6-26(23)33/h3,5,7-11,13-14,16-17,23,26,33H,1-2,4,6,12H2,(H,30,34)/t23-,26-/m0/s1
InChIKeySLWBTCDSITWLMT-OZXSUGGESA-N
XLogP3.89
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of 4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (CID 151866896) is 4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for 4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for 4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is N#Cc1cncc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)c1.
What is the InChIKey of 4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is SLWBTCDSITWLMT-OZXSUGGESA-N. The full InChI is InChI=1S/C27H25N5O2/c28-15-19-13-22(17-29-16-19)20-9-7-18(8-10-20)12-21-14-24(31-32-11-3-5-25(21)32)27(34)30-23-4-1-2-6-26(23)33/h3,5,7-11,13-14,16-17,23,26,33H,1-2,4,6,12H2,(H,30,34)/t23-,26-/m0/s1.
What are the key properties of 4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-cyano-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 151866896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).