(3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C23H27F3N8O2 — CID 174005594

IUPAC(3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESC[C@H]1C(=O)N2CCCc3nc(NCC(=CN)/C=N/Cc4ccc(C(F)(F)F)nc4)nc(c32)N1CCO
InChIInChI=1S/C23H27F3N8O2/c1-14-21(36)34-6-2-3-17-19(34)20(33(14)7-8-35)32-22(31-17)30-13-16(9-27)11-28-10-15-4-5-18(29-12-15)23(24,25)26/h4-5,9,11-12,14,35H,2-3,6-8,10,13,27H2,1H3,(H,30,31,32)/b16-9?,28-11+/t14-/m0/s1
InChIKeyBTFLJZCNYKBGEW-ZPSINZRMSA-N
MW504.52 g/mol
LogP1.90
Rot. Bonds8

About (3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

(3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 174005594) has the molecular formula C23H27F3N8O2 and a molecular weight of 504.52 g/mol. Its IUPAC name is (3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name(3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID174005594
Molecular FormulaC23H27F3N8O2
Molecular Weight504.52 g/mol
Exact Mass504.22
IUPAC Name(3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESC[C@H]1C(=O)N2CCCc3nc(NCC(=CN)/C=N/Cc4ccc(C(F)(F)F)nc4)nc(c32)N1CCO
InChIInChI=1S/C23H27F3N8O2/c1-14-21(36)34-6-2-3-17-19(34)20(33(14)7-8-35)32-22(31-17)30-13-16(9-27)11-28-10-15-4-5-18(29-12-15)23(24,25)26/h4-5,9,11-12,14,35H,2-3,6-8,10,13,27H2,1H3,(H,30,31,32)/b16-9?,28-11+/t14-/m0/s1
InChIKeyBTFLJZCNYKBGEW-ZPSINZRMSA-N
XLogP1.90
TPSA132.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of (3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 174005594) is (3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for (3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for (3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is C[C@H]1C(=O)N2CCCc3nc(NCC(=CN)/C=N/Cc4ccc(C(F)(F)F)nc4)nc(c32)N1CCO.
What is the InChIKey of (3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is BTFLJZCNYKBGEW-ZPSINZRMSA-N. The full InChI is InChI=1S/C23H27F3N8O2/c1-14-21(36)34-6-2-3-17-19(34)20(33(14)7-8-35)32-22(31-17)30-13-16(9-27)11-28-10-15-4-5-18(29-12-15)23(24,25)26/h4-5,9,11-12,14,35H,2-3,6-8,10,13,27H2,1H3,(H,30,31,32)/b16-9?,28-11+/t14-/m0/s1.
What are the key properties of (3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
(3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 504.52 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[[3-amino-2-[[6-(trifluoromethyl)-3-pyridinyl]methyliminomethyl]prop-2-enyl]amino]-4-(2-hydroxyethyl)-3-methyl-1,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 174005594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).