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

C29H32F2N8O2 — CID 90251964

IUPAC3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
SMILESCC(C)Oc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4C[C@@H](N)[C@@H](OCCC#N)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C29H32F2N8O2/c1-17(2)41-20-11-21(30)27(22(31)12-20)24-6-5-19-13-35-29(39(19)37-24)36-25-14-34-9-7-26(25)38-15-18(3)28(23(33)16-38)40-10-4-8-32/h5-7,9,11-14,17-18,23,28H,4,10,15-16,33H2,1-3H3,(H,35,36)/t18-,23+,28-/m0/s1
InChIKeySIYWYFTYHWDJGQ-YOMAFEOISA-N
MW562.63 g/mol
LogP4.68
Rot. Bonds9

About 3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (PubChem CID 90251964) has the molecular formula C29H32F2N8O2 and a molecular weight of 562.63 g/mol. Its IUPAC name is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
PubChem CID90251964
Molecular FormulaC29H32F2N8O2
Molecular Weight562.63 g/mol
Exact Mass562.26
IUPAC Name3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
SMILESCC(C)Oc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4C[C@@H](N)[C@@H](OCCC#N)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C29H32F2N8O2/c1-17(2)41-20-11-21(30)27(22(31)12-20)24-6-5-19-13-35-29(39(19)37-24)36-25-14-34-9-7-26(25)38-15-18(3)28(23(33)16-38)40-10-4-8-32/h5-7,9,11-14,17-18,23,28H,4,10,15-16,33H2,1-3H3,(H,35,36)/t18-,23+,28-/m0/s1
InChIKeySIYWYFTYHWDJGQ-YOMAFEOISA-N
XLogP4.68
TPSA126.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.63
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (CID 90251964) is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is CC(C)Oc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4C[C@@H](N)[C@@H](OCCC#N)[C@@H](C)C4)n3n2)c(F)c1.
What is the InChIKey of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?
The InChIKey is SIYWYFTYHWDJGQ-YOMAFEOISA-N. The full InChI is InChI=1S/C29H32F2N8O2/c1-17(2)41-20-11-21(30)27(22(31)12-20)24-6-5-19-13-35-29(39(19)37-24)36-25-14-34-9-7-26(25)38-15-18(3)28(23(33)16-38)40-10-4-8-32/h5-7,9,11-14,17-18,23,28H,4,10,15-16,33H2,1-3H3,(H,35,36)/t18-,23+,28-/m0/s1.
What are the key properties of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile has a molecular weight of 562.63 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 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-propan-2-yloxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is sourced from PubChem (CID 90251964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).