4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C31H37FN6O — CID 163375813

IUPAC4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1ccccc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3C)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C
InChIInChI=1S/C31H37FN6O/c1-6-19-9-7-8-10-24(19)36-29(33)22-16-35-38-17-20(21-15-23(32)26(39)13-18(21)2)14-25(38)28(22)37-27-11-12-31(5,34)30(27,3)4/h7-10,13-17,27,37,39H,6,11-12,34H2,1-5H3,(H2,33,36)/t27-,31+/m1/s1
InChIKeyRHCALMHABKFUBP-JOMNFKBKSA-N
MW528.68 g/mol
LogP6.07
Rot. Bonds6

About 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375813) has the molecular formula C31H37FN6O and a molecular weight of 528.68 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375813
Molecular FormulaC31H37FN6O
Molecular Weight528.68 g/mol
Exact Mass528.30
IUPAC Name4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1ccccc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3C)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C
InChIInChI=1S/C31H37FN6O/c1-6-19-9-7-8-10-24(19)36-29(33)22-16-35-38-17-20(21-15-23(32)26(39)13-18(21)2)14-25(38)28(22)37-27-11-12-31(5,34)30(27,3)4/h7-10,13-17,27,37,39H,6,11-12,34H2,1-5H3,(H2,33,36)/t27-,31+/m1/s1
InChIKeyRHCALMHABKFUBP-JOMNFKBKSA-N
XLogP6.07
TPSA113.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375813) is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1ccccc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3C)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C.
What is the InChIKey of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is RHCALMHABKFUBP-JOMNFKBKSA-N. The full InChI is InChI=1S/C31H37FN6O/c1-6-19-9-7-8-10-24(19)36-29(33)22-16-35-38-17-20(21-15-23(32)26(39)13-18(21)2)14-25(38)28(22)37-27-11-12-31(5,34)30(27,3)4/h7-10,13-17,27,37,39H,6,11-12,34H2,1-5H3,(H2,33,36)/t27-,31+/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 528.68 g/mol, XLogP of 6.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-ethylphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).