(3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone

C19H18N6O4S — CID 134190041

IUPAC(3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)C1
InChIInChI=1S/C19H18N6O4S/c1-30(27,28)12-6-8-25(10-12)19(26)16-13-5-4-11(9-15(13)29-24-16)21-18-17-14(22-23-18)3-2-7-20-17/h2-5,7,9,12H,6,8,10H2,1H3,(H2,21,22,23)
InChIKeyMWUHNKUNQZKCEY-UHFFFAOYSA-N
MW426.46 g/mol
LogP2.10
Rot. Bonds4

About (3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone

(3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone (PubChem CID 134190041) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is (3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone.

Molecular Properties

Compound Name(3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone
PubChem CID134190041
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name(3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)C1
InChIInChI=1S/C19H18N6O4S/c1-30(27,28)12-6-8-25(10-12)19(26)16-13-5-4-11(9-15(13)29-24-16)21-18-17-14(22-23-18)3-2-7-20-17/h2-5,7,9,12H,6,8,10H2,1H3,(H2,21,22,23)
InChIKeyMWUHNKUNQZKCEY-UHFFFAOYSA-N
XLogP2.10
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone?
The IUPAC name of (3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone (CID 134190041) is (3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone.
What is the SMILES notation for (3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone?
The canonical SMILES for (3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone is CS(=O)(=O)C1CCN(C(=O)c2noc3cc(Nc4n[nH]c5cccnc45)ccc23)C1.
What is the InChIKey of (3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone?
The InChIKey is MWUHNKUNQZKCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-30(27,28)12-6-8-25(10-12)19(26)16-13-5-4-11(9-15(13)29-24-16)21-18-17-14(22-23-18)3-2-7-20-17/h2-5,7,9,12H,6,8,10H2,1H3,(H2,21,22,23).
What are the key properties of (3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone?
(3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone has a molecular weight of 426.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylpyrrolidin-1-yl)-[6-(1H-pyrazolo[4,3-b]pyridin-3-ylamino)-1,2-benzoxazol-3-yl]methanone is sourced from PubChem (CID 134190041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).