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

C27H28N4O2 — CID 146487795

IUPACN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESCc1cccc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)n1
InChIInChI=1S/C27H28N4O2/c1-18-6-4-8-22(28-18)20-13-11-19(12-14-20)16-21-17-24(30-31-15-5-9-25(21)31)27(33)29-23-7-2-3-10-26(23)32/h4-6,8-9,11-15,17,23,26,32H,2-3,7,10,16H2,1H3,(H,29,33)/t23-,26-/m0/s1
InChIKeyGQURUJDVOWEJGX-OZXSUGGESA-N
MW440.55 g/mol
LogP4.33
Rot. Bonds5

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

N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 146487795) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID146487795
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC NameN-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESCc1cccc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)n1
InChIInChI=1S/C27H28N4O2/c1-18-6-4-8-22(28-18)20-13-11-19(12-14-20)16-21-17-24(30-31-15-5-9-25(21)31)27(33)29-23-7-2-3-10-26(23)32/h4-6,8-9,11-15,17,23,26,32H,2-3,7,10,16H2,1H3,(H,29,33)/t23-,26-/m0/s1
InChIKeyGQURUJDVOWEJGX-OZXSUGGESA-N
XLogP4.33
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 68291755
CID 68291755
CID 124203829
CID 124203829
CID 117937642
CID 117937642
CID 117937675
CID 117937675
CID 117973690
CID 117973690
CID 117973700
CID 117973700
CID 118663151
CID 118663151
CID 118663182
CID 118663182
CID 146487675
CID 146487675
CID 146487687
CID 146487687
CID 146487737
CID 146487737
CID 146487777
CID 146487777

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide (CID 146487795) is N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is Cc1cccc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)n1.
What is the InChIKey of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is GQURUJDVOWEJGX-OZXSUGGESA-N. The full InChI is InChI=1S/C27H28N4O2/c1-18-6-4-8-22(28-18)20-13-11-19(12-14-20)16-21-17-24(30-31-15-5-9-25(21)31)27(33)29-23-7-2-3-10-26(23)32/h4-6,8-9,11-15,17,23,26,32H,2-3,7,10,16H2,1H3,(H,29,33)/t23-,26-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide?
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 146487795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).