1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

C21H27N5O — CID 118676759

IUPAC1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESC[C@@H]1C[C@H](Cn2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)CN1
InChIInChI=1S/C21H27N5O/c1-15-10-16(11-22-15)13-25-8-7-19-20(25)6-5-18(24-19)17-12-23-26(14-17)21-4-2-3-9-27-21/h5-8,12,14-16,21-22H,2-4,9-11,13H2,1H3/t15-,16+,21?/m1/s1
InChIKeyCMIMOKHIHMFOAA-ZQIYAJFXSA-N
MW365.48 g/mol
LogP3.60
Rot. Bonds4

About 1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine

1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (PubChem CID 118676759) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
PubChem CID118676759
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
SMILESC[C@@H]1C[C@H](Cn2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)CN1
InChIInChI=1S/C21H27N5O/c1-15-10-16(11-22-15)13-25-8-7-19-20(25)6-5-18(24-19)17-12-23-26(14-17)21-4-2-3-9-27-21/h5-8,12,14-16,21-22H,2-4,9-11,13H2,1H3/t15-,16+,21?/m1/s1
InChIKeyCMIMOKHIHMFOAA-ZQIYAJFXSA-N
XLogP3.60
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(oxan-2-yl)pyrazol-4-yl]-1-(piperidin-4-ylmethyl)pyrrolo[3,2-b]pyridine
CID 118676597
1-[[(3S,5S)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]benzimidazole
CID 118674379
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 118676683
1-[(1-benzyl-5,5-dimethylpyrrolidin-3-yl)methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 118676619
5-[1-(oxan-2-yl)pyrazol-4-yl]-1H-pyrrolo[3,2-b]pyridine
CID 118676645
(2Z,4Z)-5-fluorohepta-2,4-diene-4-thiol;1-[(5-methylpyrrolidin-3-yl)methyl]-5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridine
CID 145005666
5-[1-(oxan-2-yl)pyrazol-4-yl]-1-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]methyl]indole
CID 118678040
N-(2-methylpropyl)-3-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]pyrrolidine-1-carboxamide
CID 118354891
1-[[1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole
CID 118678069
1-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]indole
CID 118678071
5-bromo-1-(cyclopropylmethyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[2,3-c]pyridine
CID 171037251
benzyl 3-[[5-[1-(oxan-2-yl)pyrazol-4-yl]indol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118354912

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine (CID 118676759) is 1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is C[C@@H]1C[C@H](Cn2ccc3nc(-c4cnn(C5CCCCO5)c4)ccc32)CN1.
What is the InChIKey of 1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
The InChIKey is CMIMOKHIHMFOAA-ZQIYAJFXSA-N. The full InChI is InChI=1S/C21H27N5O/c1-15-10-16(11-22-15)13-25-8-7-19-20(25)6-5-18(24-19)17-12-23-26(14-17)21-4-2-3-9-27-21/h5-8,12,14-16,21-22H,2-4,9-11,13H2,1H3/t15-,16+,21?/m1/s1.
What are the key properties of 1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine?
1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine has a molecular weight of 365.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5R)-5-methylpyrrolidin-3-yl]methyl]-5-[1-(oxan-2-yl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118676759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).