(4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone

C22H30F2N4O4S — CID 16727132

IUPAC(4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone
SMILESCC(C)N1CCC(Oc2cnc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(C)(=O)=O)CC1
InChIInChI=1S/C22H30F2N4O4S/c1-15(2)26-8-4-17(5-9-26)32-18-12-16-13-19(28(33(3,30)31)20(16)25-14-18)21(29)27-10-6-22(23,24)7-11-27/h12-15,17H,4-11H2,1-3H3
InChIKeyMPFSXTNYNCZRBG-UHFFFAOYSA-N
MW484.57 g/mol
LogP2.97
Rot. Bonds5

About (4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone

(4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone (PubChem CID 16727132) has the molecular formula C22H30F2N4O4S and a molecular weight of 484.57 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone
PubChem CID16727132
Molecular FormulaC22H30F2N4O4S
Molecular Weight484.57 g/mol
Exact Mass484.20
IUPAC Name(4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone
SMILESCC(C)N1CCC(Oc2cnc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(C)(=O)=O)CC1
InChIInChI=1S/C22H30F2N4O4S/c1-15(2)26-8-4-17(5-9-26)32-18-12-16-13-19(28(33(3,30)31)20(16)25-14-18)21(29)27-10-6-22(23,24)7-11-27/h12-15,17H,4-11H2,1-3H3
InChIKeyMPFSXTNYNCZRBG-UHFFFAOYSA-N
XLogP2.97
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone (CID 16727132) is (4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone is CC(C)N1CCC(Oc2cnc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(C)(=O)=O)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone?
The InChIKey is MPFSXTNYNCZRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O4S/c1-15(2)26-8-4-17(5-9-26)32-18-12-16-13-19(28(33(3,30)31)20(16)25-14-18)21(29)27-10-6-22(23,24)7-11-27/h12-15,17H,4-11H2,1-3H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone has a molecular weight of 484.57 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[1-methylsulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxypyrrolo[2,3-b]pyridin-2-yl]methanone is sourced from PubChem (CID 16727132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).