4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol

C25H23F2N5O2 — CID 171062350

IUPAC4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol
SMILESOc1ccc(F)cc1[C@H]1C[C@H](F)CN1c1ccc2ncc(-c3cc([C@H]4CCOC4)ccn3)n2n1
InChIInChI=1S/C25H23F2N5O2/c26-17-1-2-23(33)19(10-17)21-11-18(27)13-31(21)25-4-3-24-29-12-22(32(24)30-25)20-9-15(5-7-28-20)16-6-8-34-14-16/h1-5,7,9-10,12,16,18,21,33H,6,8,11,13-14H2/t16-,18-,21+/m0/s1
InChIKeyMFSWNZNKOGRCPU-DJPFJPOOSA-N
MW463.49 g/mol
LogP4.43
Rot. Bonds4

About 4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol

4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol (PubChem CID 171062350) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol
PubChem CID171062350
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol
SMILESOc1ccc(F)cc1[C@H]1C[C@H](F)CN1c1ccc2ncc(-c3cc([C@H]4CCOC4)ccn3)n2n1
InChIInChI=1S/C25H23F2N5O2/c26-17-1-2-23(33)19(10-17)21-11-18(27)13-31(21)25-4-3-24-29-12-22(32(24)30-25)20-9-15(5-7-28-20)16-6-8-34-14-16/h1-5,7,9-10,12,16,18,21,33H,6,8,11,13-14H2/t16-,18-,21+/m0/s1
InChIKeyMFSWNZNKOGRCPU-DJPFJPOOSA-N
XLogP4.43
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methoxyphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-4-pyridinyl]ethanol
CID 176882774
6-[(4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 66694368
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 166846190
N-cyano-N'-cyclohexyl-6-[4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboximidamide
CID 146303230
3-(3-fluorophenyl)-4-[3-(6-piperidin-1-yl-2-pyridinyl)imidazo[1,2-b]pyridazin-6-yl]morpholine
CID 67029481
N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrazine-2-carboxamide
CID 146669677
N-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-5-(3-hydroxy-3-methylazetidin-1-yl)pyrimidine-2-carboxamide
CID 146669281
6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 118590337
1-[6-[6-[3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxamide
CID 58335620
6-[(2R,4S)-4-fluoro-2-(5-fluoro-2-methylsulfanylphenyl)pyrrolidin-1-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 146405330
6-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-(6-fluoro-2-pyridinyl)imidazo[1,2-b]pyridazine
CID 58335520
4-[6-[(2S)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]aniline
CID 89131016

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol?
The IUPAC name of 4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol (CID 171062350) is 4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol?
The canonical SMILES for 4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol is Oc1ccc(F)cc1[C@H]1C[C@H](F)CN1c1ccc2ncc(-c3cc([C@H]4CCOC4)ccn3)n2n1.
What is the InChIKey of 4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol?
The InChIKey is MFSWNZNKOGRCPU-DJPFJPOOSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c26-17-1-2-23(33)19(10-17)21-11-18(27)13-31(21)25-4-3-24-29-12-22(32(24)30-25)20-9-15(5-7-28-20)16-6-8-34-14-16/h1-5,7,9-10,12,16,18,21,33H,6,8,11,13-14H2/t16-,18-,21+/m0/s1.
What are the key properties of 4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol?
4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol has a molecular weight of 463.49 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2R,4S)-4-fluoro-1-[3-[4-[(3R)-oxolan-3-yl]-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-2-yl]phenol is sourced from PubChem (CID 171062350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).