N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide

C26H31F3N8O4 — CID 170529363

IUPACN-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide
SMILESCN1/C(=N\C=N\Cc2ccc(Oc3cc(C(F)(F)F)nn3C3CCOC3)nc2)C2=C(N)CCCN2C(=O)[C@]1(C)CO
InChIInChI=1S/C26H31F3N8O4/c1-25(14-38)24(39)36-8-3-4-18(30)22(36)23(35(25)2)33-15-31-11-16-5-6-20(32-12-16)41-21-10-19(26(27,28)29)34-37(21)17-7-9-40-13-17/h5-6,10,12,15,17,38H,3-4,7-9,11,13-14,30H2,1-2H3/b31-15+,33-23-/t17?,25-/m0/s1
InChIKeyZCRDNJSNYXMCQW-ACCTUGSRSA-N
MW576.58 g/mol
LogP2.47
Rot. Bonds7

About N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide

N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide (PubChem CID 170529363) has the molecular formula C26H31F3N8O4 and a molecular weight of 576.58 g/mol. Its IUPAC name is N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide.

Molecular Properties

Compound NameN-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide
PubChem CID170529363
Molecular FormulaC26H31F3N8O4
Molecular Weight576.58 g/mol
Exact Mass576.24
IUPAC NameN-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide
SMILESCN1/C(=N\C=N\Cc2ccc(Oc3cc(C(F)(F)F)nn3C3CCOC3)nc2)C2=C(N)CCCN2C(=O)[C@]1(C)CO
InChIInChI=1S/C26H31F3N8O4/c1-25(14-38)24(39)36-8-3-4-18(30)22(36)23(35(25)2)33-15-31-11-16-5-6-20(32-12-16)41-21-10-19(26(27,28)29)34-37(21)17-7-9-40-13-17/h5-6,10,12,15,17,38H,3-4,7-9,11,13-14,30H2,1-2H3/b31-15+,33-23-/t17?,25-/m0/s1
InChIKeyZCRDNJSNYXMCQW-ACCTUGSRSA-N
XLogP2.47
TPSA143.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.58
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide with MolForge

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Related Compounds

(3S)-3-(hydroxymethyl)-3,4-dimethyl-7-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 167053281
[4-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanesulfinic acid
CID 174389085
7-[[6-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methylamino]-3,4-dimethyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 170201087
4-[[5-[[4-[5-(3-chlorophenyl)-2-oxo-3-(oxolan-3-yl)imidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
CID 58835215
(3R)-4-methyl-7-[[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-3-pyridinyl]methylamino]spiro[1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-3,3'-oxolane]-2-one
CID 167053039
5-[[5-ethoxy-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(trifluoromethyl)pyridine
CID 167952603
(6E)-6-[1-[1-[[(Z)-3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]ethylamino]-2-hydroxyethylidene]-5-imino-4-methylpiperazin-2-one
CID 153355857
6-cyclopropyl-2-[(6-methoxy-3-pyridinyl)methyl]-4-(trifluoromethyl)pyridazin-3-one
CID 139006620
5-(1,1-difluoroethyl)-1-[(3S)-oxolan-3-yl]pyrazol-3-amine
CID 167555491
(2R)-1-[2-[4-amino-1-ethyl-2,6-dioxo-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidin-5-yl]-2-oxoethyl]piperidine-2-carboxamide
CID 169168003
4-amino-1-[[6-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]-3-pyridinyl]methyl]-6-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-2-one
CID 153401706
N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-2-(oxan-4-yl)pyrazole-3-carboxamide
CID 166245926

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide?
The IUPAC name of N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide (CID 170529363) is N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide.
What is the SMILES notation for N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide?
The canonical SMILES for N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide is CN1/C(=N\C=N\Cc2ccc(Oc3cc(C(F)(F)F)nn3C3CCOC3)nc2)C2=C(N)CCCN2C(=O)[C@]1(C)CO.
What is the InChIKey of N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide?
The InChIKey is ZCRDNJSNYXMCQW-ACCTUGSRSA-N. The full InChI is InChI=1S/C26H31F3N8O4/c1-25(14-38)24(39)36-8-3-4-18(30)22(36)23(35(25)2)33-15-31-11-16-5-6-20(32-12-16)41-21-10-19(26(27,28)29)34-37(21)17-7-9-40-13-17/h5-6,10,12,15,17,38H,3-4,7-9,11,13-14,30H2,1-2H3/b31-15+,33-23-/t17?,25-/m0/s1.
What are the key properties of N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide?
N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide has a molecular weight of 576.58 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-9-amino-3-(hydroxymethyl)-2,3-dimethyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrazin-1-ylidene]-N'-[[6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-3-pyridinyl]methyl]methanimidamide is sourced from PubChem (CID 170529363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).