3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride

C44H45ClF4N12O4 — CID 172950034

IUPAC3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride
SMILESCC1C(=O)N(C)Cc2c(-c3cccc4nc(/C(N)=N/O)c(C(F)F)cc34)nc(C3CC3)n21.Cl.NO.[C-]#[N+]c1nc2cccc(-c3nc(C4CC4)n4c3CN(C)C(=O)C4C)c2cc1C(F)F
InChIInChI=1S/C22H22F2N6O2.C22H19F2N5O.ClH.H3NO/c1-10-22(31)29(2)9-16-17(27-21(30(10)16)11-6-7-11)12-4-3-5-15-13(12)8-14(19(23)24)18(26-15)20(25)28-32;1-11-22(30)28(3)10-17-18(27-21(29(11)17)12-7-8-12)13-5-4-6-16-14(13)9-15(19(23)24)20(25-2)26-16;;1-2/h3-5,8,10-11,19,32H,6-7,9H2,1-2H3,(H2,25,28);4-6,9,11-12,19H,7-8,10H2,1,3H3;1H;2H,1H2
InChIKeyDQZDCHPBKXYVSB-UHFFFAOYSA-N
MW917.37 g/mol
LogP8.29
Rot. Bonds7

About 3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride

3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride (PubChem CID 172950034) has the molecular formula C44H45ClF4N12O4 and a molecular weight of 917.37 g/mol. Its IUPAC name is 3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride.

Molecular Properties

Compound Name3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride
PubChem CID172950034
Molecular FormulaC44H45ClF4N12O4
Molecular Weight917.37 g/mol
Exact Mass916.33
IUPAC Name3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride
SMILESCC1C(=O)N(C)Cc2c(-c3cccc4nc(/C(N)=N/O)c(C(F)F)cc34)nc(C3CC3)n21.Cl.NO.[C-]#[N+]c1nc2cccc(-c3nc(C4CC4)n4c3CN(C)C(=O)C4C)c2cc1C(F)F
InChIInChI=1S/C22H22F2N6O2.C22H19F2N5O.ClH.H3NO/c1-10-22(31)29(2)9-16-17(27-21(30(10)16)11-6-7-11)12-4-3-5-15-13(12)8-14(19(23)24)18(26-15)20(25)28-32;1-11-22(30)28(3)10-17-18(27-21(29(11)17)12-7-8-12)13-5-4-6-16-14(13)9-15(19(23)24)20(25-2)26-16;;1-2/h3-5,8,10-11,19,32H,6-7,9H2,1-2H3,(H2,25,28);4-6,9,11-12,19H,7-8,10H2,1,3H3;1H;2H,1H2
InChIKeyDQZDCHPBKXYVSB-UHFFFAOYSA-N
XLogP8.29
TPSA211.26 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.37
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride with MolForge

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Related Compounds

US10899769, Example 45a
CID 166596094
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[5-(trifluoromethyl)pyridin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396228
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[6-(trifluoromethyl)pyridin-3-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396276
US10899769, Example 11
CID 139558244
US10899769, Example 69
CID 139558255
US10899769, Example 46
CID 166596132
US10899769, Example 45b
CID 166596381
1-[8-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-indol-1-ylethanone
CID 118396311
2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396231
2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-[6-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396279
3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-4H-1,2,4-thiadiazol-5-one
CID 139558272
3-[5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)quinolin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 139558273

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride?
The IUPAC name of 3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride (CID 172950034) is 3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride.
What is the SMILES notation for 3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride?
The canonical SMILES for 3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride is CC1C(=O)N(C)Cc2c(-c3cccc4nc(/C(N)=N/O)c(C(F)F)cc34)nc(C3CC3)n21.Cl.NO.[C-]#[N+]c1nc2cccc(-c3nc(C4CC4)n4c3CN(C)C(=O)C4C)c2cc1C(F)F.
What is the InChIKey of 3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride?
The InChIKey is DQZDCHPBKXYVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2.C22H19F2N5O.ClH.H3NO/c1-10-22(31)29(2)9-16-17(27-21(30(10)16)11-6-7-11)12-4-3-5-15-13(12)8-14(19(23)24)18(26-15)20(25)28-32;1-11-22(30)28(3)10-17-18(27-21(29(11)17)12-7-8-12)13-5-4-6-16-14(13)9-15(19(23)24)20(25-2)26-16;;1-2/h3-5,8,10-11,19,32H,6-7,9H2,1-2H3,(H2,25,28);4-6,9,11-12,19H,7-8,10H2,1,3H3;1H;2H,1H2.
What are the key properties of 3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride?
3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride has a molecular weight of 917.37 g/mol, XLogP of 8.29, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[3-(difluoromethyl)-2-isocyanoquinolin-5-yl]-5,7-dimethyl-5,8-dihydroimidazo[1,5-a]pyrazin-6-one;5-(3-cyclopropyl-5,7-dimethyl-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl)-3-(difluoromethyl)-N'-hydroxyquinoline-2-carboximidamide;hydroxylamine;hydrochloride is sourced from PubChem (CID 172950034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).