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

C31H33F2N7O2 — CID 90252152

IUPAC4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
SMILESCO[C@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(C#N)CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H33F2N7O2/c1-18-11-19(12-25(35)29(18)41-2)22-5-8-36-16-27(22)38-30-37-15-21-3-4-26(39-40(21)30)28-23(32)13-20(14-24(28)33)31(17-34)6-9-42-10-7-31/h3-5,8,13-16,18-19,25,29H,6-7,9-12,35H2,1-2H3,(H,37,38)/t18-,19+,25+,29+/m0/s1
InChIKeyBGIVYHURQFUSOR-BIQMVVFESA-N
MW573.65 g/mol
LogP5.24
Rot. Bonds6

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

4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile (PubChem CID 90252152) has the molecular formula C31H33F2N7O2 and a molecular weight of 573.65 g/mol. Its IUPAC name is 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
PubChem CID90252152
Molecular FormulaC31H33F2N7O2
Molecular Weight573.65 g/mol
Exact Mass573.27
IUPAC Name4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
SMILESCO[C@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(C#N)CCOCC5)cc4F)nn23)C[C@@H]1C
InChIInChI=1S/C31H33F2N7O2/c1-18-11-19(12-25(35)29(18)41-2)22-5-8-36-16-27(22)38-30-37-15-21-3-4-26(39-40(21)30)28-23(32)13-20(14-24(28)33)31(17-34)6-9-42-10-7-31/h3-5,8,13-16,18-19,25,29H,6-7,9-12,35H2,1-2H3,(H,37,38)/t18-,19+,25+,29+/m0/s1
InChIKeyBGIVYHURQFUSOR-BIQMVVFESA-N
XLogP5.24
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-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-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile (CID 90252152) is 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-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-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile is CO[C@H]1[C@H](N)C[C@H](c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(C#N)CCOCC5)cc4F)nn23)C[C@@H]1C.
What is the InChIKey of 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?
The InChIKey is BGIVYHURQFUSOR-BIQMVVFESA-N. The full InChI is InChI=1S/C31H33F2N7O2/c1-18-11-19(12-25(35)29(18)41-2)22-5-8-36-16-27(22)38-30-37-15-21-3-4-26(39-40(21)30)28-23(32)13-20(14-24(28)33)31(17-34)6-9-42-10-7-31/h3-5,8,13-16,18-19,25,29H,6-7,9-12,35H2,1-2H3,(H,37,38)/t18-,19+,25+,29+/m0/s1.
What are the key properties of 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?
4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile has a molecular weight of 573.65 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-[[4-[(1R,3R,4R,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile is sourced from PubChem (CID 90252152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).