2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol

C20H30F2N4O2 — CID 143123415

IUPAC2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol
SMILESCO.NC(C(=O)N1CCC(F)(F)C1)C1CCC(N2Cc3cccnc3C2)CC1
InChIInChI=1S/C19H26F2N4O.CH4O/c20-19(21)7-9-24(12-19)18(26)17(22)13-3-5-15(6-4-13)25-10-14-2-1-8-23-16(14)11-25;1-2/h1-2,8,13,15,17H,3-7,9-12,22H2;2H,1H3
InChIKeyKBLUUFFECZOPER-UHFFFAOYSA-N
MW396.48 g/mol
LogP1.76
Rot. Bonds3

About 2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol

2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol (PubChem CID 143123415) has the molecular formula C20H30F2N4O2 and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol.

Molecular Properties

Compound Name2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol
PubChem CID143123415
Molecular FormulaC20H30F2N4O2
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Name2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol
SMILESCO.NC(C(=O)N1CCC(F)(F)C1)C1CCC(N2Cc3cccnc3C2)CC1
InChIInChI=1S/C19H26F2N4O.CH4O/c20-19(21)7-9-24(12-19)18(26)17(22)13-3-5-15(6-4-13)25-10-14-2-1-8-23-16(14)11-25;1-2/h1-2,8,13,15,17H,3-7,9-12,22H2;2H,1H3
InChIKeyKBLUUFFECZOPER-UHFFFAOYSA-N
XLogP1.76
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol?
The IUPAC name of 2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol (CID 143123415) is 2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol.
What is the SMILES notation for 2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol?
The canonical SMILES for 2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol is CO.NC(C(=O)N1CCC(F)(F)C1)C1CCC(N2Cc3cccnc3C2)CC1.
What is the InChIKey of 2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol?
The InChIKey is KBLUUFFECZOPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O.CH4O/c20-19(21)7-9-24(12-19)18(26)17(22)13-3-5-15(6-4-13)25-10-14-2-1-8-23-16(14)11-25;1-2/h1-2,8,13,15,17H,3-7,9-12,22H2;2H,1H3.
What are the key properties of 2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol?
2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol has a molecular weight of 396.48 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)cyclohexyl]ethanone;methanol is sourced from PubChem (CID 143123415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).