5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine

C25H35F3N6 — CID 123259696

IUPAC5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine
SMILES[H]/N=C(/C/C(=N/C(C)C)C1C2CC(N3CCN4CCCC4C3)CC21)c1cnc(N)c(C(F)(F)F)c1
InChIInChI=1S/C25H35F3N6/c1-14(2)32-22(11-21(29)15-8-20(25(26,27)28)24(30)31-12-15)23-18-9-17(10-19(18)23)34-7-6-33-5-3-4-16(33)13-34/h8,12,14,16-19,23,29H,3-7,9-11,13H2,1-2H3,(H2,30,31)/b29-21-,32-22-
InChIKeyKJVAMLIHQNXTHX-OAVCPHEISA-N
MW476.59 g/mol
LogP4.09
Rot. Bonds6

About 5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine

5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 123259696) has the molecular formula C25H35F3N6 and a molecular weight of 476.59 g/mol. Its IUPAC name is 5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID123259696
Molecular FormulaC25H35F3N6
Molecular Weight476.59 g/mol
Exact Mass476.29
IUPAC Name5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine
SMILES[H]/N=C(/C/C(=N/C(C)C)C1C2CC(N3CCN4CCCC4C3)CC21)c1cnc(N)c(C(F)(F)F)c1
InChIInChI=1S/C25H35F3N6/c1-14(2)32-22(11-21(29)15-8-20(25(26,27)28)24(30)31-12-15)23-18-9-17(10-19(18)23)34-7-6-33-5-3-4-16(33)13-34/h8,12,14,16-19,23,29H,3-7,9-11,13H2,1-2H3,(H2,30,31)/b29-21-,32-22-
InChIKeyKJVAMLIHQNXTHX-OAVCPHEISA-N
XLogP4.09
TPSA81.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

5-[3-butan-2-ylimino-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]propanimidoyl]-3-(trifluoromethyl)pyridin-2-amine
CID 123157522
5-[3-butan-2-ylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine
CID 123427935
5-[3-cyclopentylimino-3-(3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl)propanimidoyl]-3-(difluoromethoxy)pyridin-2-amine
CID 123502491
5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine
CID 162616416
5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine
CID 147643150
5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
CID 149104013
5-[1-cyclopentyl-5-[3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 123282994
5-[5-[3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 123949924
5-[1-(4-morpholin-4-ylcyclohexyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134299194
5-(1-amino-3-propan-2-yliminoprop-1-enyl)-3-(trifluoromethyl)pyridin-2-amine
CID 162595760
5-[1-[(1S,5R)-3-[4-(2-fluoroethyl)piperazin-1-yl]-6-bicyclo[3.1.0]hexanyl]-2-(2-methylpropyl)imidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134295221
5-[1-(3-fluorocyclobutyl)-2-propan-2-ylimidazol-4-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 134280986

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine (CID 123259696) is 5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine is [H]/N=C(/C/C(=N/C(C)C)C1C2CC(N3CCN4CCCC4C3)CC21)c1cnc(N)c(C(F)(F)F)c1.
What is the InChIKey of 5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is KJVAMLIHQNXTHX-OAVCPHEISA-N. The full InChI is InChI=1S/C25H35F3N6/c1-14(2)32-22(11-21(29)15-8-20(25(26,27)28)24(30)31-12-15)23-18-9-17(10-19(18)23)34-7-6-33-5-3-4-16(33)13-34/h8,12,14,16-19,23,29H,3-7,9-11,13H2,1-2H3,(H2,30,31)/b29-21-,32-22-.
What are the key properties of 5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine?
5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 476.59 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminopropanimidoyl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 123259696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).