(5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one

C16H18F2N6O2 — CID 129556255

IUPAC(5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one
SMILESC1CC(=O)N[C@H]1C(=O)N2CCC3=NC=C(N3CC2)C4=CN(N=C4)C(F)F
InChIInChI=1S/C16H18F2N6O2/c17-16(18)24-9-10(7-20-24)12-8-19-13-3-4-22(5-6-23(12)13)15(26)11-1-2-14(25)21-11/h7-9,11,16H,1-6H2,(H,21,25)/t11-/m1/s1
InChIKeyGHADXTDESZYWMB-LLVKDONJSA-N
MW364.35 g/mol
LogP-0.20
Rot. Bonds3

About (5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one

(5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one (PubChem CID 129556255) has the molecular formula C16H18F2N6O2 and a molecular weight of 364.35 g/mol. Its IUPAC name is (5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one
PubChem CID129556255
Molecular FormulaC16H18F2N6O2
Molecular Weight364.35 g/mol
Exact Mass364.15
IUPAC Name(5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one
SMILESC1CC(=O)N[C@H]1C(=O)N2CCC3=NC=C(N3CC2)C4=CN(N=C4)C(F)F
InChIInChI=1S/C16H18F2N6O2/c17-16(18)24-9-10(7-20-24)12-8-19-13-3-4-22(5-6-23(12)13)15(26)11-1-2-14(25)21-11/h7-9,11,16H,1-6H2,(H,21,25)/t11-/m1/s1
InChIKeyGHADXTDESZYWMB-LLVKDONJSA-N
XLogP-0.20
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity565

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one (CID 129556255) is (5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one is C1CC(=O)N[C@H]1C(=O)N2CCC3=NC=C(N3CC2)C4=CN(N=C4)C(F)F.
What is the InChIKey of (5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one?
The InChIKey is GHADXTDESZYWMB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18F2N6O2/c17-16(18)24-9-10(7-20-24)12-8-19-13-3-4-22(5-6-23(12)13)15(26)11-1-2-14(25)21-11/h7-9,11,16H,1-6H2,(H,21,25)/t11-/m1/s1.
What are the key properties of (5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one?
(5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one has a molecular weight of 364.35 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[3-[1-(difluoromethyl)pyrazol-4-yl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 129556255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).