N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

C26H26N4O2 — CID 146552409

IUPACN-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1O)c1cc(Cc2ccc(-c3cccnc3)cc2)c2cccn2n1
InChIInChI=1S/C26H26N4O2/c31-25-8-2-1-6-22(25)28-26(32)23-16-21(24-7-4-14-30(24)29-23)15-18-9-11-19(12-10-18)20-5-3-13-27-17-20/h3-5,7,9-14,16-17,22,25,31H,1-2,6,8,15H2,(H,28,32)/t22-,25-/m1/s1
InChIKeyGQTBMPMAVUMHQO-RCZVLFRGSA-N
MW426.52 g/mol
LogP4.02
Rot. Bonds5

About N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 146552409) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID146552409
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC NameN-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(N[C@@H]1CCCC[C@H]1O)c1cc(Cc2ccc(-c3cccnc3)cc2)c2cccn2n1
InChIInChI=1S/C26H26N4O2/c31-25-8-2-1-6-22(25)28-26(32)23-16-21(24-7-4-14-30(24)29-23)15-18-9-11-19(12-10-18)20-5-3-13-27-17-20/h3-5,7,9-14,16-17,22,25,31H,1-2,6,8,15H2,(H,28,32)/t22-,25-/m1/s1
InChIKeyGQTBMPMAVUMHQO-RCZVLFRGSA-N
XLogP4.02
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (CID 146552409) is N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is O=C(N[C@@H]1CCCC[C@H]1O)c1cc(Cc2ccc(-c3cccnc3)cc2)c2cccn2n1.
What is the InChIKey of N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is GQTBMPMAVUMHQO-RCZVLFRGSA-N. The full InChI is InChI=1S/C26H26N4O2/c31-25-8-2-1-6-22(25)28-26(32)23-16-21(24-7-4-14-30(24)29-23)15-18-9-11-19(12-10-18)20-5-3-13-27-17-20/h3-5,7,9-14,16-17,22,25,31H,1-2,6,8,15H2,(H,28,32)/t22-,25-/m1/s1.
What are the key properties of N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(4-pyridin-3-ylphenyl)methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 146552409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).