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

C27H27N5O3 — CID 146487777

IUPAC4-[[4-(5-carbamoyl-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESNC(=O)c1cncc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)c1
InChIInChI=1S/C27H27N5O3/c28-26(34)21-13-20(15-29-16-21)18-9-7-17(8-10-18)12-19-14-23(31-32-11-3-5-24(19)32)27(35)30-22-4-1-2-6-25(22)33/h3,5,7-11,13-16,22,25,33H,1-2,4,6,12H2,(H2,28,34)(H,30,35)/t22-,25-/m0/s1
InChIKeyAZBSXPLTLBQOGI-DHLKQENFSA-N
MW469.55 g/mol
LogP3.12
Rot. Bonds6

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

4-[[4-(5-carbamoyl-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 146487777) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 4-[[4-(5-carbamoyl-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-(5-carbamoyl-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID146487777
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name4-[[4-(5-carbamoyl-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESNC(=O)c1cncc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)c1
InChIInChI=1S/C27H27N5O3/c28-26(34)21-13-20(15-29-16-21)18-9-7-17(8-10-18)12-19-14-23(31-32-11-3-5-24(19)32)27(35)30-22-4-1-2-6-25(22)33/h3,5,7-11,13-16,22,25,33H,1-2,4,6,12H2,(H2,28,34)(H,30,35)/t22-,25-/m0/s1
InChIKeyAZBSXPLTLBQOGI-DHLKQENFSA-N
XLogP3.12
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-carbamoyl-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of 4-[[4-(5-carbamoyl-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (CID 146487777) is 4-[[4-(5-carbamoyl-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-carbamoyl-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for 4-[[4-(5-carbamoyl-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is NC(=O)c1cncc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)c1.
What is the InChIKey of 4-[[4-(5-carbamoyl-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is AZBSXPLTLBQOGI-DHLKQENFSA-N. The full InChI is InChI=1S/C27H27N5O3/c28-26(34)21-13-20(15-29-16-21)18-9-7-17(8-10-18)12-19-14-23(31-32-11-3-5-24(19)32)27(35)30-22-4-1-2-6-25(22)33/h3,5,7-11,13-16,22,25,33H,1-2,4,6,12H2,(H2,28,34)(H,30,35)/t22-,25-/m0/s1.
What are the key properties of 4-[[4-(5-carbamoyl-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
4-[[4-(5-carbamoyl-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-carbamoyl-3-pyridinyl)phenyl]methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 146487777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).