4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile

C32H33F2N9O2 — CID 90251801

IUPAC4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(C#N)CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N
InChIInChI=1S/C32H33F2N9O2/c1-20-17-42(18-25(37)30(20)45-10-2-8-35)28-5-9-38-16-27(28)40-31-39-15-22-3-4-26(41-43(22)31)29-23(33)13-21(14-24(29)34)32(19-36)6-11-44-12-7-32/h3-5,9,13-16,20,25,30H,2,6-7,10-12,17-18,37H2,1H3,(H,39,40)/t20-,25+,30-/m0/s1
InChIKeyOMQUXTWESRYNMH-KCEUKEJRSA-N
MW613.67 g/mol
LogP4.47
Rot. Bonds8

About 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile

4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile (PubChem CID 90251801) has the molecular formula C32H33F2N9O2 and a molecular weight of 613.67 g/mol. Its IUPAC name is 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
PubChem CID90251801
Molecular FormulaC32H33F2N9O2
Molecular Weight613.67 g/mol
Exact Mass613.27
IUPAC Name4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(C#N)CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N
InChIInChI=1S/C32H33F2N9O2/c1-20-17-42(18-25(37)30(20)45-10-2-8-35)28-5-9-38-16-27(28)40-31-39-15-22-3-4-26(41-43(22)31)29-23(33)13-21(14-24(29)34)32(19-36)6-11-44-12-7-32/h3-5,9,13-16,20,25,30H,2,6-7,10-12,17-18,37H2,1H3,(H,39,40)/t20-,25+,30-/m0/s1
InChIKeyOMQUXTWESRYNMH-KCEUKEJRSA-N
XLogP4.47
TPSA150.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile 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 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile (CID 90251801) is 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile is C[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(C#N)CCOCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N.
What is the InChIKey of 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?
The InChIKey is OMQUXTWESRYNMH-KCEUKEJRSA-N. The full InChI is InChI=1S/C32H33F2N9O2/c1-20-17-42(18-25(37)30(20)45-10-2-8-35)28-5-9-38-16-27(28)40-31-39-15-22-3-4-26(41-43(22)31)29-23(33)13-21(14-24(29)34)32(19-36)6-11-44-12-7-32/h3-5,9,13-16,20,25,30H,2,6-7,10-12,17-18,37H2,1H3,(H,39,40)/t20-,25+,30-/m0/s1.
What are the key properties of 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?
4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile has a molecular weight of 613.67 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[[4-[(3R,4S,5S)-3-amino-4-(2-cyanoethoxy)-5-methylpiperidin-1-yl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile is sourced from PubChem (CID 90251801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).