3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile

C31H34F2N8O3 — CID 90251959

IUPAC3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N
InChIInChI=1S/C31H34F2N8O3/c1-19-17-40(18-25(35)30(19)43-10-2-8-34)28-5-9-36-16-27(28)38-31-37-15-20-3-4-26(39-41(20)31)29-23(32)13-22(14-24(29)33)44-21-6-11-42-12-7-21/h3-5,9,13-16,19,21,25,30H,2,6-7,10-12,17-18,35H2,1H3,(H,37,38)/t19-,25+,30-/m0/s1
InChIKeyOQHXIQCAFWSEAE-VEVKCIFTSA-N
MW604.66 g/mol
LogP4.45
Rot. Bonds9

About 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile

3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (PubChem CID 90251959) has the molecular formula C31H34F2N8O3 and a molecular weight of 604.66 g/mol. Its IUPAC name is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile.

Molecular Properties

Compound Name3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
PubChem CID90251959
Molecular FormulaC31H34F2N8O3
Molecular Weight604.66 g/mol
Exact Mass604.27
IUPAC Name3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N
InChIInChI=1S/C31H34F2N8O3/c1-19-17-40(18-25(35)30(19)43-10-2-8-34)28-5-9-36-16-27(28)38-31-37-15-20-3-4-26(39-41(20)31)29-23(32)13-22(14-24(29)33)44-21-6-11-42-12-7-21/h3-5,9,13-16,19,21,25,30H,2,6-7,10-12,17-18,35H2,1H3,(H,37,38)/t19-,25+,30-/m0/s1
InChIKeyOQHXIQCAFWSEAE-VEVKCIFTSA-N
XLogP4.45
TPSA135.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?
The IUPAC name of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (CID 90251959) is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile.
What is the SMILES notation for 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?
The canonical SMILES for 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N.
What is the InChIKey of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?
The InChIKey is OQHXIQCAFWSEAE-VEVKCIFTSA-N. The full InChI is InChI=1S/C31H34F2N8O3/c1-19-17-40(18-25(35)30(19)43-10-2-8-34)28-5-9-36-16-27(28)38-31-37-15-20-3-4-26(39-41(20)31)29-23(32)13-22(14-24(29)33)44-21-6-11-42-12-7-21/h3-5,9,13-16,19,21,25,30H,2,6-7,10-12,17-18,35H2,1H3,(H,37,38)/t19-,25+,30-/m0/s1.
What are the key properties of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?
3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile has a molecular weight of 604.66 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is sourced from PubChem (CID 90251959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).