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

C26H30FN7O — CID 146442935

IUPAC3-fluoro-4-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-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](CN2Cc3ccc(N4CCNCC4)cc3C2)O1
InChIInChI=1S/C26H30FN7O/c1-18-13-33(25-5-4-22(11-28)34-26(25)24(27)12-30-34)17-23(35-18)16-31-14-19-2-3-21(10-20(19)15-31)32-8-6-29-7-9-32/h2-5,10,12,18,23,29H,6-9,13-17H2,1H3/t18-,23+/m1/s1
InChIKeyPRUOWPAKUOPZFG-JPYJTQIMSA-N
MW475.57 g/mol
LogP2.36
Rot. Bonds4

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

3-fluoro-4-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile (PubChem CID 146442935) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-fluoro-4-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
PubChem CID146442935
Molecular FormulaC26H30FN7O
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC Name3-fluoro-4-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-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](CN2Cc3ccc(N4CCNCC4)cc3C2)O1
InChIInChI=1S/C26H30FN7O/c1-18-13-33(25-5-4-22(11-28)34-26(25)24(27)12-30-34)17-23(35-18)16-31-14-19-2-3-21(10-20(19)15-31)32-8-6-29-7-9-32/h2-5,10,12,18,23,29H,6-9,13-17H2,1H3/t18-,23+/m1/s1
InChIKeyPRUOWPAKUOPZFG-JPYJTQIMSA-N
XLogP2.36
TPSA72.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.36
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-[(5-piperazin-1-yl-1,3-dihydroisoindol-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-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile (CID 146442935) is 3-fluoro-4-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-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-[(5-piperazin-1-yl-1,3-dihydroisoindol-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-[(5-piperazin-1-yl-1,3-dihydroisoindol-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](CN2Cc3ccc(N4CCNCC4)cc3C2)O1.
What is the InChIKey of 3-fluoro-4-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
The InChIKey is PRUOWPAKUOPZFG-JPYJTQIMSA-N. The full InChI is InChI=1S/C26H30FN7O/c1-18-13-33(25-5-4-22(11-28)34-26(25)24(27)12-30-34)17-23(35-18)16-31-14-19-2-3-21(10-20(19)15-31)32-8-6-29-7-9-32/h2-5,10,12,18,23,29H,6-9,13-17H2,1H3/t18-,23+/m1/s1.
What are the key properties of 3-fluoro-4-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile?
3-fluoro-4-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile has a molecular weight of 475.57 g/mol, XLogP of 2.36, 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-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile is sourced from PubChem (CID 146442935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).