(6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one

C44H56F8N16O4 — CID 158980257

IUPAC(6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
SMILESCN1C(=O)[C@@H](N)CCn2nc([C@@H]3CC3(F)F)cc21.CN1C(=O)[C@@H](N)CCn2nc([C@H]3CC3(F)F)cc21.CN1C(=O)[C@H](N)CCn2nc([C@@H]3CC3(F)F)cc21.CN1C(=O)[C@H](N)CCn2nc([C@H]3CC3(F)F)cc21
InChIInChI=1S/4C11H14F2N4O/c4*1-16-9-4-8(6-5-11(6,12)13)15-17(9)3-2-7(14)10(16)18/h4*4,6-7H,2-3,5,14H2,1H3/t2*6-,7+;2*6-,7-/m1010/s1
InChIKeyJOXFDTYRYNKAPV-VHEDEQSXSA-N
MW1025.02 g/mol
LogP2.80
Rot. Bonds4

About (6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one

(6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one (PubChem CID 158980257) has the molecular formula C44H56F8N16O4 and a molecular weight of 1025.02 g/mol. Its IUPAC name is (6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one.

Molecular Properties

Compound Name(6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
PubChem CID158980257
Molecular FormulaC44H56F8N16O4
Molecular Weight1025.02 g/mol
Exact Mass1024.45
IUPAC Name(6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
SMILESCN1C(=O)[C@@H](N)CCn2nc([C@@H]3CC3(F)F)cc21.CN1C(=O)[C@@H](N)CCn2nc([C@H]3CC3(F)F)cc21.CN1C(=O)[C@H](N)CCn2nc([C@@H]3CC3(F)F)cc21.CN1C(=O)[C@H](N)CCn2nc([C@H]3CC3(F)F)cc21
InChIInChI=1S/4C11H14F2N4O/c4*1-16-9-4-8(6-5-11(6,12)13)15-17(9)3-2-7(14)10(16)18/h4*4,6-7H,2-3,5,14H2,1H3/t2*6-,7+;2*6-,7-/m1010/s1
InChIKeyJOXFDTYRYNKAPV-VHEDEQSXSA-N
XLogP2.80
TPSA256.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.02
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The IUPAC name of (6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one (CID 158980257) is (6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one.
What is the SMILES notation for (6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The canonical SMILES for (6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one is CN1C(=O)[C@@H](N)CCn2nc([C@@H]3CC3(F)F)cc21.CN1C(=O)[C@@H](N)CCn2nc([C@H]3CC3(F)F)cc21.CN1C(=O)[C@H](N)CCn2nc([C@@H]3CC3(F)F)cc21.CN1C(=O)[C@H](N)CCn2nc([C@H]3CC3(F)F)cc21.
What is the InChIKey of (6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The InChIKey is JOXFDTYRYNKAPV-VHEDEQSXSA-N. The full InChI is InChI=1S/4C11H14F2N4O/c4*1-16-9-4-8(6-5-11(6,12)13)15-17(9)3-2-7(14)10(16)18/h4*4,6-7H,2-3,5,14H2,1H3/t2*6-,7+;2*6-,7-/m1010/s1.
What are the key properties of (6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
(6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one has a molecular weight of 1025.02 g/mol, XLogP of 2.80, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1S)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6R)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;(6S)-6-amino-2-[(1R)-2,2-difluorocyclopropyl]-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one is sourced from PubChem (CID 158980257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).