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

C31H34F2N8O2 — CID 90251961

IUPAC3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)CCCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N
InChIInChI=1S/C31H34F2N8O2/c1-19-17-40(18-24(35)29(19)43-12-4-10-34)27-7-11-36-16-26(27)38-30-37-15-21-5-6-25(39-41(21)30)28-22(32)13-20(14-23(28)33)31(42)8-2-3-9-31/h5-7,11,13-16,19,24,29,42H,2-4,8-9,12,17-18,35H2,1H3,(H,37,38)/t19-,24+,29-/m0/s1
InChIKeyUSEMNWHFYMCTKW-OVGHYBAFSA-N
MW588.66 g/mol
LogP4.66
Rot. Bonds8

About 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (PubChem CID 90251961) has the molecular formula C31H34F2N8O2 and a molecular weight of 588.66 g/mol. Its IUPAC name is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
PubChem CID90251961
Molecular FormulaC31H34F2N8O2
Molecular Weight588.66 g/mol
Exact Mass588.28
IUPAC Name3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
SMILESC[C@H]1CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(O)CCCC5)cc4F)nn23)C[C@@H](N)[C@H]1OCCC#N
InChIInChI=1S/C31H34F2N8O2/c1-19-17-40(18-24(35)29(19)43-12-4-10-34)27-7-11-36-16-26(27)38-30-37-15-21-5-6-25(39-41(21)30)28-22(32)13-20(14-23(28)33)31(42)8-2-3-9-31/h5-7,11,13-16,19,24,29,42H,2-4,8-9,12,17-18,35H2,1H3,(H,37,38)/t19-,24+,29-/m0/s1
InChIKeyUSEMNWHFYMCTKW-OVGHYBAFSA-N
XLogP4.66
TPSA137.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (CID 90251961) is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)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(C5(O)CCCC5)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-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?
The InChIKey is USEMNWHFYMCTKW-OVGHYBAFSA-N. The full InChI is InChI=1S/C31H34F2N8O2/c1-19-17-40(18-24(35)29(19)43-12-4-10-34)27-7-11-36-16-26(27)38-30-37-15-21-5-6-25(39-41(21)30)28-22(32)13-20(14-23(28)33)31(42)8-2-3-9-31/h5-7,11,13-16,19,24,29,42H,2-4,8-9,12,17-18,35H2,1H3,(H,37,38)/t19-,24+,29-/m0/s1.
What are the key properties of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(1-hydroxycyclopentyl)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-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile has a molecular weight of 588.66 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1-hydroxycyclopentyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is sourced from PubChem (CID 90251961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).