3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile

C27H32FN7O — CID 146442902

IUPAC3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)C[C@H](CN2CCc3cc(N4CCNCC4)ccc3C2)O1
InChIInChI=1S/C27H32FN7O/c1-19-15-34(26-5-4-23(13-29)35-27(26)25(28)14-31-35)18-24(36-19)17-32-9-6-20-12-22(3-2-21(20)16-32)33-10-7-30-8-11-33/h2-5,12,14,19,24,30H,6-11,15-18H2,1H3/t19-,24+/m1/s1
InChIKeyDWBXGIHIAHAGDW-DVECYGJZSA-N
MW489.60 g/mol
LogP2.41
Rot. Bonds4

About 3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile

3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile (PubChem CID 146442902) has the molecular formula C27H32FN7O and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
PubChem CID146442902
Molecular FormulaC27H32FN7O
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC Name3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)C[C@H](CN2CCc3cc(N4CCNCC4)ccc3C2)O1
InChIInChI=1S/C27H32FN7O/c1-19-15-34(26-5-4-23(13-29)35-27(26)25(28)14-31-35)18-24(36-19)17-32-9-6-20-12-22(3-2-21(20)16-32)33-10-7-30-8-11-33/h2-5,12,14,19,24,30H,6-11,15-18H2,1H3/t19-,24+/m1/s1
InChIKeyDWBXGIHIAHAGDW-DVECYGJZSA-N
XLogP2.41
TPSA72.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
The IUPAC name of 3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile (CID 146442902) is 3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile.
What is the SMILES notation for 3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
The canonical SMILES for 3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile is C[C@@H]1CN(c2ccc(C#N)n3ncc(F)c23)C[C@H](CN2CCc3cc(N4CCNCC4)ccc3C2)O1.
What is the InChIKey of 3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
The InChIKey is DWBXGIHIAHAGDW-DVECYGJZSA-N. The full InChI is InChI=1S/C27H32FN7O/c1-19-15-34(26-5-4-23(13-29)35-27(26)25(28)14-31-35)18-24(36-19)17-32-9-6-20-12-22(3-2-21(20)16-32)33-10-7-30-8-11-33/h2-5,12,14,19,24,30H,6-11,15-18H2,1H3/t19-,24+/m1/s1.
What are the key properties of 3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile has a molecular weight of 489.60 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2R,6S)-2-methyl-6-[(6-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile is sourced from PubChem (CID 146442902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).