(5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one

C22H22F2N6O3 — CID 156811079

IUPAC(5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one
SMILESNC[C@@H]1CN(c2cncc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)c2)C(=O)O1
InChIInChI=1S/C22H22F2N6O3/c23-22(24)2-5-28(6-3-22)20(31)15-7-14-1-4-29(19(14)27-10-15)16-8-17(12-26-11-16)30-13-18(9-25)33-21(30)32/h1,4,7-8,10-12,18H,2-3,5-6,9,13,25H2/t18-/m1/s1
InChIKeyZYJQZZYEGLJPEN-GOSISDBHSA-N
MW456.45 g/mol
LogP2.58
Rot. Bonds4

About (5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one

(5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 156811079) has the molecular formula C22H22F2N6O3 and a molecular weight of 456.45 g/mol. Its IUPAC name is (5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID156811079
Molecular FormulaC22H22F2N6O3
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Name(5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one
SMILESNC[C@@H]1CN(c2cncc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)c2)C(=O)O1
InChIInChI=1S/C22H22F2N6O3/c23-22(24)2-5-28(6-3-22)20(31)15-7-14-1-4-29(19(14)27-10-15)16-8-17(12-26-11-16)30-13-18(9-25)33-21(30)32/h1,4,7-8,10-12,18H,2-3,5-6,9,13,25H2/t18-/m1/s1
InChIKeyZYJQZZYEGLJPEN-GOSISDBHSA-N
XLogP2.58
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one (CID 156811079) is (5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one is NC[C@@H]1CN(c2cncc(-n3ccc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)c2)C(=O)O1.
What is the InChIKey of (5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is ZYJQZZYEGLJPEN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22F2N6O3/c23-22(24)2-5-28(6-3-22)20(31)15-7-14-1-4-29(19(14)27-10-15)16-8-17(12-26-11-16)30-13-18(9-25)33-21(30)32/h1,4,7-8,10-12,18H,2-3,5-6,9,13,25H2/t18-/m1/s1.
What are the key properties of (5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one?
(5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 456.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(aminomethyl)-3-[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 156811079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).