5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide

C26H29F3N6O2 — CID 170641680

IUPAC5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C1(c2cccc(-n3cc4c(C(F)(F)F)cc(CNCCO)cn4c3=O)c2)CC2(CC2)C1
InChIInChI=1S/C26H29F3N6O2/c1-33(16-30)22(31)25(14-24(15-25)5-6-24)18-3-2-4-19(10-18)34-13-21-20(26(27,28)29)9-17(11-32-7-8-36)12-35(21)23(34)37/h2-4,9-10,12-13,16,30-32,36H,5-8,11,14-15H2,1H3/b30-16+,31-22-
InChIKeyPXTNMBAXWIXCOG-XDIMHKQMSA-N
MW514.55 g/mol
LogP3.52
Rot. Bonds8

About 5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide

5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide (PubChem CID 170641680) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide.

Molecular Properties

Compound Name5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide
PubChem CID170641680
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide
SMILES[H]/N=C(\N(C)/C=N/[H])C1(c2cccc(-n3cc4c(C(F)(F)F)cc(CNCCO)cn4c3=O)c2)CC2(CC2)C1
InChIInChI=1S/C26H29F3N6O2/c1-33(16-30)22(31)25(14-24(15-25)5-6-24)18-3-2-4-19(10-18)34-13-21-20(26(27,28)29)9-17(11-32-7-8-36)12-35(21)23(34)37/h2-4,9-10,12-13,16,30-32,36H,5-8,11,14-15H2,1H3/b30-16+,31-22-
InChIKeyPXTNMBAXWIXCOG-XDIMHKQMSA-N
XLogP3.52
TPSA109.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide?
The IUPAC name of 5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide (CID 170641680) is 5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide.
What is the SMILES notation for 5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide?
The canonical SMILES for 5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide is [H]/N=C(\N(C)/C=N/[H])C1(c2cccc(-n3cc4c(C(F)(F)F)cc(CNCCO)cn4c3=O)c2)CC2(CC2)C1.
What is the InChIKey of 5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide?
The InChIKey is PXTNMBAXWIXCOG-XDIMHKQMSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-33(16-30)22(31)25(14-24(15-25)5-6-24)18-3-2-4-19(10-18)34-13-21-20(26(27,28)29)9-17(11-32-7-8-36)12-35(21)23(34)37/h2-4,9-10,12-13,16,30-32,36H,5-8,11,14-15H2,1H3/b30-16+,31-22-.
What are the key properties of 5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide?
5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide has a molecular weight of 514.55 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[(2-hydroxyethylamino)methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylspiro[2.3]hexane-5-carboximidamide is sourced from PubChem (CID 170641680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).