4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C30H35ClFN7O3 — CID 163375229

IUPAC4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCOCCOCCOc1cc(C)c(-c2cc3c(N[C@H]4CC[C@@H](N)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
InChIInChI=1S/C30H35ClFN7O3/c1-18-11-28(42-10-9-41-8-7-40-2)35-15-23(18)19-12-27-29(37-22-5-4-21(33)14-22)24(16-36-39(27)17-19)30(34)38-26-13-20(32)3-6-25(26)31/h3,6,11-13,15-17,21-22,37H,4-5,7-10,14,33H2,1-2H3,(H2,34,38)/t21-,22+/m1/s1
InChIKeyMOAPUFVZWFMCPE-YADHBBJMSA-N
MW596.11 g/mol
LogP4.87
Rot. Bonds12

About 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375229) has the molecular formula C30H35ClFN7O3 and a molecular weight of 596.11 g/mol. Its IUPAC name is 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375229
Molecular FormulaC30H35ClFN7O3
Molecular Weight596.11 g/mol
Exact Mass595.25
IUPAC Name4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCOCCOCCOc1cc(C)c(-c2cc3c(N[C@H]4CC[C@@H](N)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
InChIInChI=1S/C30H35ClFN7O3/c1-18-11-28(42-10-9-41-8-7-40-2)35-15-23(18)19-12-27-29(37-22-5-4-21(33)14-22)24(16-36-39(27)17-19)30(34)38-26-13-20(32)3-6-25(26)31/h3,6,11-13,15-17,21-22,37H,4-5,7-10,14,33H2,1-2H3,(H2,34,38)/t21-,22+/m1/s1
InChIKeyMOAPUFVZWFMCPE-YADHBBJMSA-N
XLogP4.87
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.11
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375229) is 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is COCCOCCOc1cc(C)c(-c2cc3c(N[C@H]4CC[C@@H](N)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.
What is the InChIKey of 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is MOAPUFVZWFMCPE-YADHBBJMSA-N. The full InChI is InChI=1S/C30H35ClFN7O3/c1-18-11-28(42-10-9-41-8-7-40-2)35-15-23(18)19-12-27-29(37-22-5-4-21(33)14-22)24(16-36-39(27)17-19)30(34)38-26-13-20(32)3-6-25(26)31/h3,6,11-13,15-17,21-22,37H,4-5,7-10,14,33H2,1-2H3,(H2,34,38)/t21-,22+/m1/s1.
What are the key properties of 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 596.11 g/mol, XLogP of 4.87, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,3R)-3-aminocyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-[2-(2-methoxyethoxy)ethoxy]-4-methyl-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).