2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile

C17H18N6O — CID 120581458

IUPAC2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile
SMILESCn1cc([C@@H]2CN(c3nc4ccccn4c3C#N)C[C@H]2CO)cn1
InChIInChI=1S/C17H18N6O/c1-21-8-12(7-19-21)14-10-22(9-13(14)11-24)17-15(6-18)23-5-3-2-4-16(23)20-17/h2-5,7-8,13-14,24H,9-11H2,1H3/t13-,14-/m0/s1
InChIKeyKSRUUFBJEBSIFK-KBPBESRZSA-N
MW322.37 g/mol
LogP1.15
Rot. Bonds3

About 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile

2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile (PubChem CID 120581458) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile
PubChem CID120581458
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile
SMILESCn1cc([C@@H]2CN(c3nc4ccccn4c3C#N)C[C@H]2CO)cn1
InChIInChI=1S/C17H18N6O/c1-21-8-12(7-19-21)14-10-22(9-13(14)11-24)17-15(6-18)23-5-3-2-4-16(23)20-17/h2-5,7-8,13-14,24H,9-11H2,1H3/t13-,14-/m0/s1
InChIKeyKSRUUFBJEBSIFK-KBPBESRZSA-N
XLogP1.15
TPSA82.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile (CID 120581458) is 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile is Cn1cc([C@@H]2CN(c3nc4ccccn4c3C#N)C[C@H]2CO)cn1.
What is the InChIKey of 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile?
The InChIKey is KSRUUFBJEBSIFK-KBPBESRZSA-N. The full InChI is InChI=1S/C17H18N6O/c1-21-8-12(7-19-21)14-10-22(9-13(14)11-24)17-15(6-18)23-5-3-2-4-16(23)20-17/h2-5,7-8,13-14,24H,9-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile?
2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile has a molecular weight of 322.37 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carbonitrile is sourced from PubChem (CID 120581458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).