N',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C28H29F2N5O3 — CID 163375693

IUPACN',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3CC)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C28H29F2N5O3/c1-3-15-8-25(36)21(29)10-19(15)17-7-24-27(33-18-5-6-38-14-18)20(12-32-35(24)13-17)28(31)34-23-11-22(30)26(37)9-16(23)4-2/h7-13,18,33,36-37H,3-6,14H2,1-2H3,(H2,31,34)/t18-/m0/s1
InChIKeyXVYPSVNLWHZKGE-SFHVURJKSA-N
MW521.57 g/mol
LogP5.05
Rot. Bonds7

About N',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375693) has the molecular formula C28H29F2N5O3 and a molecular weight of 521.57 g/mol. Its IUPAC name is N',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375693
Molecular FormulaC28H29F2N5O3
Molecular Weight521.57 g/mol
Exact Mass521.22
IUPAC NameN',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3CC)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C28H29F2N5O3/c1-3-15-8-25(36)21(29)10-19(15)17-7-24-27(33-18-5-6-38-14-18)20(12-32-35(24)13-17)28(31)34-23-11-22(30)26(37)9-16(23)4-2/h7-13,18,33,36-37H,3-6,14H2,1-2H3,(H2,31,34)/t18-/m0/s1
InChIKeyXVYPSVNLWHZKGE-SFHVURJKSA-N
XLogP5.05
TPSA117.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 N',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375693) is N',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3CC)cc2c1N[C@H]1CCOC1.
What is the InChIKey of N',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is XVYPSVNLWHZKGE-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29F2N5O3/c1-3-15-8-25(36)21(29)10-19(15)17-7-24-27(33-18-5-6-38-14-18)20(12-32-35(24)13-17)28(31)34-23-11-22(30)26(37)9-16(23)4-2/h7-13,18,33,36-37H,3-6,14H2,1-2H3,(H2,31,34)/t18-/m0/s1.
What are the key properties of N',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 521.57 g/mol, XLogP of 5.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',6-bis(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).