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

C27H28F2N8O2 — CID 90251954

IUPAC3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
SMILESCOc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4C[C@@H](N)[C@@H](OCCC#N)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C27H28F2N8O2/c1-16-14-36(15-21(31)26(16)39-9-3-7-30)24-6-8-32-13-23(24)34-27-33-12-17-4-5-22(35-37(17)27)25-19(28)10-18(38-2)11-20(25)29/h4-6,8,10-13,16,21,26H,3,9,14-15,31H2,1-2H3,(H,33,34)/t16-,21+,26-/m0/s1
InChIKeyOCGNIUQHHKPACS-ORPQDFNRSA-N
MW534.57 g/mol
LogP3.90
Rot. Bonds8

About 3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)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-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (PubChem CID 90251954) has the molecular formula C27H28F2N8O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)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-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
PubChem CID90251954
Molecular FormulaC27H28F2N8O2
Molecular Weight534.57 g/mol
Exact Mass534.23
IUPAC Name3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile
SMILESCOc1cc(F)c(-c2ccc3cnc(Nc4cnccc4N4C[C@@H](N)[C@@H](OCCC#N)[C@@H](C)C4)n3n2)c(F)c1
InChIInChI=1S/C27H28F2N8O2/c1-16-14-36(15-21(31)26(16)39-9-3-7-30)24-6-8-32-13-23(24)34-27-33-12-17-4-5-22(35-37(17)27)25-19(28)10-18(38-2)11-20(25)29/h4-6,8,10-13,16,21,26H,3,9,14-15,31H2,1-2H3,(H,33,34)/t16-,21+,26-/m0/s1
InChIKeyOCGNIUQHHKPACS-ORPQDFNRSA-N
XLogP3.90
TPSA126.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.90
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-methoxyphenyl)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-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile (CID 90251954) is 3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is COc1cc(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-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile?
The InChIKey is OCGNIUQHHKPACS-ORPQDFNRSA-N. The full InChI is InChI=1S/C27H28F2N8O2/c1-16-14-36(15-21(31)26(16)39-9-3-7-30)24-6-8-32-13-23(24)34-27-33-12-17-4-5-22(35-37(17)27)25-19(28)10-18(38-2)11-20(25)29/h4-6,8,10-13,16,21,26H,3,9,14-15,31H2,1-2H3,(H,33,34)/t16-,21+,26-/m0/s1.
What are the key properties of 3-[(3R,4S,5S)-3-amino-1-[3-[[2-(2,6-difluoro-4-methoxyphenyl)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-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile has a molecular weight of 534.57 g/mol, XLogP of 3.90, 8 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-methoxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]oxypropanenitrile is sourced from PubChem (CID 90251954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).