(7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one

C21H23F2N3O3 — CID 129277509

IUPAC(7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc(F)c(F)c3)CC1)[C@@H](CO)N(C)C2=O
InChIInChI=1S/C21H23F2N3O3/c1-12-9-15-19(18(11-27)25(2)21(15)28)24-20(12)26-7-5-13(6-8-26)29-14-3-4-16(22)17(23)10-14/h3-4,9-10,13,18,27H,5-8,11H2,1-2H3/t18-/m1/s1
InChIKeySQNMLCGIMOOTED-GOSISDBHSA-N
MW403.43 g/mol
LogP2.84
Rot. Bonds4

About (7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one

(7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277509) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is (7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129277509
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name(7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccc(F)c(F)c3)CC1)[C@@H](CO)N(C)C2=O
InChIInChI=1S/C21H23F2N3O3/c1-12-9-15-19(18(11-27)25(2)21(15)28)24-20(12)26-7-5-13(6-8-26)29-14-3-4-16(22)17(23)10-14/h3-4,9-10,13,18,27H,5-8,11H2,1-2H3/t18-/m1/s1
InChIKeySQNMLCGIMOOTED-GOSISDBHSA-N
XLogP2.84
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129277509) is (7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1cc2c(nc1N1CCC(Oc3ccc(F)c(F)c3)CC1)[C@@H](CO)N(C)C2=O.
What is the InChIKey of (7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SQNMLCGIMOOTED-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-12-9-15-19(18(11-27)25(2)21(15)28)24-20(12)26-7-5-13(6-8-26)29-14-3-4-16(22)17(23)10-14/h3-4,9-10,13,18,27H,5-8,11H2,1-2H3/t18-/m1/s1.
What are the key properties of (7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 403.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-7-(hydroxymethyl)-3,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).