N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C32H41FN6O2Si — CID 163374862

IUPACN'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(\N)c1cnn2cc(-c3ccc(C)nc3F)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C32H41FN6O2Si/c1-8-21-15-24(41-42(6,7)32(3,4)5)10-12-27(21)38-31(34)26-17-35-39-18-22(25-11-9-20(2)36-30(25)33)16-28(39)29(26)37-23-13-14-40-19-23/h9-12,15-18,23,37H,8,13-14,19H2,1-7H3,(H2,34,38)/t23-/m0/s1
InChIKeyMRWSHUVKXATOFP-QHCPKHFHSA-N
MW588.80 g/mol
LogP7.03
Rot. Bonds8

About N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374862) has the molecular formula C32H41FN6O2Si and a molecular weight of 588.80 g/mol. Its IUPAC name is N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163374862
Molecular FormulaC32H41FN6O2Si
Molecular Weight588.80 g/mol
Exact Mass588.30
IUPAC NameN'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(\N)c1cnn2cc(-c3ccc(C)nc3F)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C32H41FN6O2Si/c1-8-21-15-24(41-42(6,7)32(3,4)5)10-12-27(21)38-31(34)26-17-35-39-18-22(25-11-9-20(2)36-30(25)33)16-28(39)29(26)37-23-13-14-40-19-23/h9-12,15-18,23,37H,8,13-14,19H2,1-7H3,(H2,34,38)/t23-/m0/s1
InChIKeyMRWSHUVKXATOFP-QHCPKHFHSA-N
XLogP7.03
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.80
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374862) is N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(\N)c1cnn2cc(-c3ccc(C)nc3F)cc2c1N[C@H]1CCOC1.
What is the InChIKey of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is MRWSHUVKXATOFP-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H41FN6O2Si/c1-8-21-15-24(41-42(6,7)32(3,4)5)10-12-27(21)38-31(34)26-17-35-39-18-22(25-11-9-20(2)36-30(25)33)16-28(39)29(26)37-23-13-14-40-19-23/h9-12,15-18,23,37H,8,13-14,19H2,1-7H3,(H2,34,38)/t23-/m0/s1.
What are the key properties of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 588.80 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).