2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol

C28H30FN5O2 — CID 166581100

IUPAC2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol
SMILESOc1cc(-c2cnc3c(c2)OCCC3)ccc1-c1ccc(N(C2CC2)[C@H]2C[C@@H]3CC[C@H](N3)[C@H]2F)nn1
InChIInChI=1S/C28H30FN5O2/c29-28-23-8-4-18(31-23)14-24(28)34(19-5-6-19)27-10-9-21(32-33-27)20-7-3-16(12-25(20)35)17-13-26-22(30-15-17)2-1-11-36-26/h3,7,9-10,12-13,15,18-19,23-24,28,31,35H,1-2,4-6,8,11,14H2/t18-,23-,24-,28+/m0/s1
InChIKeyZWEICOQAWDKUDM-OCSZBAHQSA-N
MW487.58 g/mol
LogP4.44
Rot. Bonds5

About 2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol

2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol (PubChem CID 166581100) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol
PubChem CID166581100
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol
SMILESOc1cc(-c2cnc3c(c2)OCCC3)ccc1-c1ccc(N(C2CC2)[C@H]2C[C@@H]3CC[C@H](N3)[C@H]2F)nn1
InChIInChI=1S/C28H30FN5O2/c29-28-23-8-4-18(31-23)14-24(28)34(19-5-6-19)27-10-9-21(32-33-27)20-7-3-16(12-25(20)35)17-13-26-22(30-15-17)2-1-11-36-26/h3,7,9-10,12-13,15,18-19,23-24,28,31,35H,1-2,4-6,8,11,14H2/t18-,23-,24-,28+/m0/s1
InChIKeyZWEICOQAWDKUDM-OCSZBAHQSA-N
XLogP4.44
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol with MolForge

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Launch Full Analysis

Related Compounds

3-Fluoro-5-(2-methoxy-4-pyridinyl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
CID 136377173
N-(2-hydroxy-2-pyridin-3-ylethyl)-2-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]acetamide
CID 140148458
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 153066758
5-[2-(Difluoromethoxy)-4-pyridinyl]-2-[6-[(1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl)methylamino]pyridazin-3-yl]phenol
CID 153532638
2-[6-[(2-Cyclopropyl-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-3,4-difluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 153532707
2-[6-[(1,5-Dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]pyridazin-3-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
CID 153532720
2-[6-[(1,5-Dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]pyridazin-3-yl]-3-fluoro-5-(2-methoxy-4-pyridinyl)phenol
CID 153532745
2-[6-[(1,5-Dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]pyridazin-3-yl]-3,4-difluoro-5-(2-methoxy-4-pyridinyl)phenol
CID 153532751
5-[2-(Difluoromethoxy)-4-pyridinyl]-2-[6-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]pyridazin-3-yl]phenol
CID 153532801
2-[6-[(2-Cyclopropyl-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 153532832
2-[6-[(1,5-Dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 153532842
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 154598736

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol (CID 166581100) is 2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol is Oc1cc(-c2cnc3c(c2)OCCC3)ccc1-c1ccc(N(C2CC2)[C@H]2C[C@@H]3CC[C@H](N3)[C@H]2F)nn1.
What is the InChIKey of 2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol?
The InChIKey is ZWEICOQAWDKUDM-OCSZBAHQSA-N. The full InChI is InChI=1S/C28H30FN5O2/c29-28-23-8-4-18(31-23)14-24(28)34(19-5-6-19)27-10-9-21(32-33-27)20-7-3-16(12-25(20)35)17-13-26-22(30-15-17)2-1-11-36-26/h3,7,9-10,12-13,15,18-19,23-24,28,31,35H,1-2,4-6,8,11,14H2/t18-,23-,24-,28+/m0/s1.
What are the key properties of 2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol?
2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol has a molecular weight of 487.58 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol is sourced from PubChem (CID 166581100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).