N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

C27H28N4O3 — CID 162475030

IUPACN-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESCOc1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nn4cccc34)cc2)cn1
InChIInChI=1S/C27H28N4O3/c1-34-26-13-12-20(17-28-26)19-10-8-18(9-11-19)15-21-16-23(30-31-14-4-6-24(21)31)27(33)29-22-5-2-3-7-25(22)32/h4,6,8-14,16-17,22,25,32H,2-3,5,7,15H2,1H3,(H,29,33)/t22-,25-/m1/s1
InChIKeyIDDUDVHNQZFTKL-RCZVLFRGSA-N
MW456.55 g/mol
LogP4.03
Rot. Bonds6

About N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide

N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 162475030) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID162475030
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESCOc1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nn4cccc34)cc2)cn1
InChIInChI=1S/C27H28N4O3/c1-34-26-13-12-20(17-28-26)19-10-8-18(9-11-19)15-21-16-23(30-31-14-4-6-24(21)31)27(33)29-22-5-2-3-7-25(22)32/h4,6,8-14,16-17,22,25,32H,2-3,5,7,15H2,1H3,(H,29,33)/t22-,25-/m1/s1
InChIKeyIDDUDVHNQZFTKL-RCZVLFRGSA-N
XLogP4.03
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (CID 162475030) is N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is COc1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nn4cccc34)cc2)cn1.
What is the InChIKey of N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is IDDUDVHNQZFTKL-RCZVLFRGSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-34-26-13-12-20(17-28-26)19-10-8-18(9-11-19)15-21-16-23(30-31-14-4-6-24(21)31)27(33)29-22-5-2-3-7-25(22)32/h4,6,8-14,16-17,22,25,32H,2-3,5,7,15H2,1H3,(H,29,33)/t22-,25-/m1/s1.
What are the key properties of N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 162475030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).